2024-07-11T19:49:20,286 Created temporary directory: /tmp/pip-build-tracker-v8prlq2r 2024-07-11T19:49:20,287 Initialized build tracking at /tmp/pip-build-tracker-v8prlq2r 2024-07-11T19:49:20,287 Created build tracker: /tmp/pip-build-tracker-v8prlq2r 2024-07-11T19:49:20,287 Entered build tracker: /tmp/pip-build-tracker-v8prlq2r 2024-07-11T19:49:20,288 Created temporary directory: /tmp/pip-wheel-2m1k0roh 2024-07-11T19:49:20,292 Created temporary directory: /tmp/pip-ephem-wheel-cache-tuhfrou_ 2024-07-11T19:49:20,316 Looking in indexes: https://pypi.org/simple, https://www.piwheels.org/simple 2024-07-11T19:49:20,319 2 location(s) to search for versions of molsimplify: 2024-07-11T19:49:20,319 * https://pypi.org/simple/molsimplify/ 2024-07-11T19:49:20,319 * https://www.piwheels.org/simple/molsimplify/ 2024-07-11T19:49:20,320 Fetching project page and analyzing links: https://pypi.org/simple/molsimplify/ 2024-07-11T19:49:20,321 Getting page https://pypi.org/simple/molsimplify/ 2024-07-11T19:49:20,322 Found index url https://pypi.org/simple/ 2024-07-11T19:49:20,373 Fetched page https://pypi.org/simple/molsimplify/ as application/vnd.pypi.simple.v1+json 2024-07-11T19:49:20,375 Skipping link: No binaries permitted for molsimplify: https://files.pythonhosted.org/packages/53/da/b3bec6e7dade1082c4d5fe99933c0b1362c4c623e8c88c9a7c4202ad405f/molSimplify-1.7.4-py3-none-any.whl (from https://pypi.org/simple/molsimplify/) 2024-07-11T19:49:20,375 Found link https://files.pythonhosted.org/packages/69/ab/987c8054850ddb6632289ab66bd4479ee63a6f78c88a901ec8ab37248a08/molsimplify-1.7.4.tar.gz (from https://pypi.org/simple/molsimplify/), version: 1.7.4 2024-07-11T19:49:20,375 Skipping link: No binaries permitted for molsimplify: https://files.pythonhosted.org/packages/0f/8d/a7ed3d4f322a5238df82c5823f656e37a0dd516487d14e00f965de87e921/molSimplify-1.7.5-py3-none-any.whl (from https://pypi.org/simple/molsimplify/) 2024-07-11T19:49:20,376 Found link https://files.pythonhosted.org/packages/b8/0c/9f4102fec9c05c66a9bf710c018f71517cf543ddf90f65705e2cc8321856/molsimplify-1.7.5.tar.gz (from https://pypi.org/simple/molsimplify/), version: 1.7.5 2024-07-11T19:49:20,376 Fetching project page and analyzing links: https://www.piwheels.org/simple/molsimplify/ 2024-07-11T19:49:20,376 Getting page https://www.piwheels.org/simple/molsimplify/ 2024-07-11T19:49:20,377 Found index url https://www.piwheels.org/simple/ 2024-07-11T19:49:20,453 Fetched page https://www.piwheels.org/simple/molsimplify/ as text/html 2024-07-11T19:49:20,454 Skipping link: No binaries permitted for molsimplify: https://www.piwheels.org/simple/molsimplify/molSimplify-1.7.4-py3-none-any.whl#sha256=2f0e3a95f189e3a1577abab9eec427e729af3e05fa1163242a28279447cc9793 (from https://www.piwheels.org/simple/molsimplify/) 2024-07-11T19:49:20,454 Skipping link: not a file: https://www.piwheels.org/simple/molsimplify/ 2024-07-11T19:49:20,454 Skipping link: not a file: https://pypi.org/simple/molsimplify/ 2024-07-11T19:49:20,472 Given no hashes to check 1 links for project 'molsimplify': discarding no candidates 2024-07-11T19:49:20,488 Collecting molsimplify==1.7.5 2024-07-11T19:49:20,490 Created temporary directory: /tmp/pip-unpack-uz_p6swn 2024-07-11T19:49:20,535 Downloading molsimplify-1.7.5.tar.gz (15.0 MB) 2024-07-11T19:49:24,076 Added molsimplify==1.7.5 from https://files.pythonhosted.org/packages/b8/0c/9f4102fec9c05c66a9bf710c018f71517cf543ddf90f65705e2cc8321856/molsimplify-1.7.5.tar.gz to build tracker '/tmp/pip-build-tracker-v8prlq2r' 2024-07-11T19:49:24,081 Created temporary directory: /tmp/pip-build-env-qe0y6wg8 2024-07-11T19:49:24,091 Installing build dependencies: started 2024-07-11T19:49:24,092 Running command pip subprocess to install build dependencies 2024-07-11T19:49:25,276 Using pip 24.0 from /usr/local/lib/python3.9/dist-packages/pip (python 3.9) 2024-07-11T19:49:25,791 Looking in indexes: https://pypi.org/simple, https://www.piwheels.org/simple 2024-07-11T19:49:27,396 Collecting setuptools>=61.0 2024-07-11T19:49:27,413 Using cached https://www.piwheels.org/simple/setuptools/setuptools-70.3.0-py3-none-any.whl (931 kB) 2024-07-11T19:49:29,188 Installing collected packages: setuptools 2024-07-11T19:49:31,835 Successfully installed setuptools-70.3.0 2024-07-11T19:49:32,019 [notice] A new release of pip is available: 24.0 -> 24.1.2 2024-07-11T19:49:32,019 [notice] To update, run: python3 -m pip install --upgrade pip 2024-07-11T19:49:32,280 Installing build dependencies: finished with status 'done' 2024-07-11T19:49:32,285 Getting requirements to build wheel: started 2024-07-11T19:49:32,286 Running command Getting requirements to build wheel 2024-07-11T19:49:33,130 running egg_info 2024-07-11T19:49:33,133 writing molSimplify.egg-info/PKG-INFO 2024-07-11T19:49:33,141 writing dependency_links to molSimplify.egg-info/dependency_links.txt 2024-07-11T19:49:33,143 writing entry points to molSimplify.egg-info/entry_points.txt 2024-07-11T19:49:33,146 writing requirements to molSimplify.egg-info/requires.txt 2024-07-11T19:49:33,148 writing top-level names to molSimplify.egg-info/top_level.txt 2024-07-11T19:49:33,277 reading manifest file 'molSimplify.egg-info/SOURCES.txt' 2024-07-11T19:49:33,294 adding license file 'LICENSE' 2024-07-11T19:49:33,329 writing manifest file 'molSimplify.egg-info/SOURCES.txt' 2024-07-11T19:49:33,429 Getting requirements to build wheel: finished with status 'done' 2024-07-11T19:49:33,434 Created temporary directory: /tmp/pip-modern-metadata-9kftt463 2024-07-11T19:49:33,436 Preparing metadata (pyproject.toml): started 2024-07-11T19:49:33,437 Running command Preparing metadata (pyproject.toml) 2024-07-11T19:49:34,220 running dist_info 2024-07-11T19:49:34,225 creating /tmp/pip-modern-metadata-9kftt463/molSimplify.egg-info 2024-07-11T19:49:34,229 writing /tmp/pip-modern-metadata-9kftt463/molSimplify.egg-info/PKG-INFO 2024-07-11T19:49:34,237 writing dependency_links to /tmp/pip-modern-metadata-9kftt463/molSimplify.egg-info/dependency_links.txt 2024-07-11T19:49:34,239 writing entry points to /tmp/pip-modern-metadata-9kftt463/molSimplify.egg-info/entry_points.txt 2024-07-11T19:49:34,242 writing requirements to /tmp/pip-modern-metadata-9kftt463/molSimplify.egg-info/requires.txt 2024-07-11T19:49:34,243 writing top-level names to /tmp/pip-modern-metadata-9kftt463/molSimplify.egg-info/top_level.txt 2024-07-11T19:49:34,245 writing manifest file '/tmp/pip-modern-metadata-9kftt463/molSimplify.egg-info/SOURCES.txt' 2024-07-11T19:49:34,366 reading manifest file '/tmp/pip-modern-metadata-9kftt463/molSimplify.egg-info/SOURCES.txt' 2024-07-11T19:49:34,368 adding license file 'LICENSE' 2024-07-11T19:49:34,393 writing manifest file '/tmp/pip-modern-metadata-9kftt463/molSimplify.egg-info/SOURCES.txt' 2024-07-11T19:49:34,395 creating '/tmp/pip-modern-metadata-9kftt463/molSimplify-1.7.5.dist-info' 2024-07-11T19:49:34,531 Preparing metadata (pyproject.toml): finished with status 'done' 2024-07-11T19:49:34,540 Source in /tmp/pip-wheel-2m1k0roh/molsimplify_5f84ccdfe87d4e0b8639ac901a206bea has version 1.7.5, which satisfies requirement molsimplify==1.7.5 from https://files.pythonhosted.org/packages/b8/0c/9f4102fec9c05c66a9bf710c018f71517cf543ddf90f65705e2cc8321856/molsimplify-1.7.5.tar.gz 2024-07-11T19:49:34,541 Removed molsimplify==1.7.5 from https://files.pythonhosted.org/packages/b8/0c/9f4102fec9c05c66a9bf710c018f71517cf543ddf90f65705e2cc8321856/molsimplify-1.7.5.tar.gz from build tracker '/tmp/pip-build-tracker-v8prlq2r' 2024-07-11T19:49:34,549 Created temporary directory: /tmp/pip-unpack-d4kka3tr 2024-07-11T19:49:34,550 Created temporary directory: /tmp/pip-unpack-rszeo6tx 2024-07-11T19:49:34,586 Building wheels for collected packages: molsimplify 2024-07-11T19:49:34,590 Created temporary directory: /tmp/pip-wheel-zmzwv04u 2024-07-11T19:49:34,591 Destination directory: /tmp/pip-wheel-zmzwv04u 2024-07-11T19:49:34,593 Building wheel for molsimplify (pyproject.toml): started 2024-07-11T19:49:34,594 Running command Building wheel for molsimplify (pyproject.toml) 2024-07-11T19:49:35,377 running bdist_wheel 2024-07-11T19:49:35,393 running build 2024-07-11T19:49:35,393 running build_py 2024-07-11T19:49:35,400 creating build 2024-07-11T19:49:35,400 creating build/lib 2024-07-11T19:49:35,401 creating build/lib/tests 2024-07-11T19:49:35,402 copying tests/test_rmsd.py -> build/lib/tests 2024-07-11T19:49:35,404 copying tests/test_ligands.py -> build/lib/tests 2024-07-11T19:49:35,405 copying tests/test_tutorial_6.py -> build/lib/tests 2024-07-11T19:49:35,407 copying tests/test_example_8.py -> build/lib/tests 2024-07-11T19:49:35,409 copying tests/test_example_3.py -> build/lib/tests 2024-07-11T19:49:35,410 copying tests/test_tutorial_8.py -> build/lib/tests 2024-07-11T19:49:35,412 copying tests/test_mol3D.py -> build/lib/tests 2024-07-11T19:49:35,414 copying tests/test_tutorial_9_part_two.py -> build/lib/tests 2024-07-11T19:49:35,415 copying tests/test_basic_imports.py -> build/lib/tests 2024-07-11T19:49:35,417 copying tests/test_example_5.py -> build/lib/tests 2024-07-11T19:49:35,418 copying tests/test_bidentate.py -> build/lib/tests 2024-07-11T19:49:35,420 copying tests/test_old_ANNs.py -> build/lib/tests 2024-07-11T19:49:35,422 copying tests/test_tutorial_qm9_part_one.py -> build/lib/tests 2024-07-11T19:49:35,423 copying tests/test_ligand_class.py -> build/lib/tests 2024-07-11T19:49:35,425 copying tests/test_ligand_from_mol_file.py -> build/lib/tests 2024-07-11T19:49:35,426 copying tests/test_racs.py -> build/lib/tests 2024-07-11T19:49:35,428 copying tests/test_ligand_assign.py -> build/lib/tests 2024-07-11T19:49:35,430 copying tests/test_tetrahedral.py -> build/lib/tests 2024-07-11T19:49:35,432 copying tests/test_orca_dft.py -> build/lib/tests 2024-07-11T19:49:35,433 copying tests/helperFuncs.py -> build/lib/tests 2024-07-11T19:49:35,436 copying tests/test_cli.py -> build/lib/tests 2024-07-11T19:49:35,437 copying tests/test_example_7.py -> build/lib/tests 2024-07-11T19:49:35,439 copying tests/test_example_1.py -> build/lib/tests 2024-07-11T19:49:35,440 copying tests/test_qcgen.py -> build/lib/tests 2024-07-11T19:49:35,442 copying tests/test_Mol2D.py -> build/lib/tests 2024-07-11T19:49:35,444 copying tests/test_jobgen.py -> build/lib/tests 2024-07-11T19:49:35,446 copying tests/test_geometry.py -> build/lib/tests 2024-07-11T19:49:35,448 copying tests/test_ligand_assign_consistent.py -> build/lib/tests 2024-07-11T19:49:35,449 copying tests/test_joption_pythonic.py -> build/lib/tests 2024-07-11T19:49:35,451 copying tests/test_tutorial_3.py -> build/lib/tests 2024-07-11T19:49:35,453 copying tests/test_molcas_casscf.py -> build/lib/tests 2024-07-11T19:49:35,454 copying tests/test_distgeom.py -> build/lib/tests 2024-07-11T19:49:35,456 copying tests/test_tutorial_4.py -> build/lib/tests 2024-07-11T19:49:35,458 copying tests/test_io.py -> build/lib/tests 2024-07-11T19:49:35,460 copying tests/test_tutorial_9_part_one.py -> build/lib/tests 2024-07-11T19:49:35,461 copying tests/test_geocheck_one_empty.py -> build/lib/tests 2024-07-11T19:49:35,463 copying tests/test_tutorial_10_part_one.py -> build/lib/tests 2024-07-11T19:49:35,464 copying tests/test_tutorial_10_part_two.py -> build/lib/tests 2024-07-11T19:49:35,466 copying tests/test_geocheck_oct.py -> build/lib/tests 2024-07-11T19:49:35,467 copying tests/test_ff_xtb.py -> build/lib/tests 2024-07-11T19:49:35,469 copying tests/generateTests.py -> build/lib/tests 2024-07-11T19:49:35,471 copying tests/test_structgen_functions.py -> build/lib/tests 2024-07-11T19:49:35,473 copying tests/test_tutorial_2.py -> build/lib/tests 2024-07-11T19:49:35,475 copying tests/test_molcas_caspt2.py -> build/lib/tests 2024-07-11T19:49:35,476 copying tests/test_example_tbp.py -> build/lib/tests 2024-07-11T19:49:35,478 copying tests/test_orca_ccsdt.py -> build/lib/tests 2024-07-11T19:49:35,479 copying tests/test_inparse.py -> build/lib/tests 2024-07-11T19:49:35,481 copying tests/runtest.py -> build/lib/tests 2024-07-11T19:49:35,483 creating build/lib/molSimplify 2024-07-11T19:49:35,484 copying molSimplify/__main__.py -> build/lib/molSimplify 2024-07-11T19:49:35,486 copying molSimplify/__init__.py -> build/lib/molSimplify 2024-07-11T19:49:35,488 creating build/lib/docs 2024-07-11T19:49:35,489 creating build/lib/docs/source 2024-07-11T19:49:35,490 copying docs/source/conf.py -> build/lib/docs/source 2024-07-11T19:49:35,493 creating build/lib/tests/ml 2024-07-11T19:49:35,494 copying tests/ml/test_kernels.py -> build/lib/tests/ml 2024-07-11T19:49:35,496 copying tests/ml/test_layers.py -> build/lib/tests/ml 2024-07-11T19:49:35,498 creating build/lib/tests/informatics 2024-07-11T19:49:35,499 copying tests/informatics/test_graph_racs.py -> build/lib/tests/informatics 2024-07-11T19:49:35,501 copying tests/informatics/test_MOF_descriptors.py -> build/lib/tests/informatics 2024-07-11T19:49:35,503 copying tests/informatics/test_coulomb_analyze.py -> build/lib/tests/informatics 2024-07-11T19:49:35,505 copying tests/informatics/test_active_learning.py -> build/lib/tests/informatics 2024-07-11T19:49:35,508 creating build/lib/tests/testresources 2024-07-11T19:49:35,508 creating build/lib/tests/testresources/refs 2024-07-11T19:49:35,509 creating build/lib/tests/testresources/refs/racs 2024-07-11T19:49:35,510 copying tests/testresources/refs/racs/generate_references.py -> build/lib/tests/testresources/refs/racs 2024-07-11T19:49:35,514 creating build/lib/molSimplify/Classes 2024-07-11T19:49:35,515 copying molSimplify/Classes/mol2D.py -> build/lib/molSimplify/Classes 2024-07-11T19:49:35,517 copying molSimplify/Classes/mGUI.py -> build/lib/molSimplify/Classes 2024-07-11T19:49:35,521 copying molSimplify/Classes/dft_obs.py -> build/lib/molSimplify/Classes 2024-07-11T19:49:35,523 copying molSimplify/Classes/atom3D.py -> build/lib/molSimplify/Classes 2024-07-11T19:49:35,525 copying molSimplify/Classes/rundiag.py -> build/lib/molSimplify/Classes 2024-07-11T19:49:35,527 copying molSimplify/Classes/globalvars.py -> build/lib/molSimplify/Classes 2024-07-11T19:49:35,530 copying molSimplify/Classes/helpers.py -> build/lib/molSimplify/Classes 2024-07-11T19:49:35,532 copying molSimplify/Classes/ligand.py -> build/lib/molSimplify/Classes 2024-07-11T19:49:35,536 copying molSimplify/Classes/mol3D.py -> build/lib/molSimplify/Classes 2024-07-11T19:49:35,543 copying molSimplify/Classes/miniGUI.py -> build/lib/molSimplify/Classes 2024-07-11T19:49:35,545 copying molSimplify/Classes/protein3D.py -> build/lib/molSimplify/Classes 2024-07-11T19:49:35,548 copying molSimplify/Classes/monomer3D.py -> build/lib/molSimplify/Classes 2024-07-11T19:49:35,550 copying molSimplify/Classes/__init__.py -> build/lib/molSimplify/Classes 2024-07-11T19:49:35,551 copying molSimplify/Classes/partialcharges.py -> build/lib/molSimplify/Classes 2024-07-11T19:49:35,554 copying molSimplify/Classes/mWidgets.py -> build/lib/molSimplify/Classes 2024-07-11T19:49:35,556 creating build/lib/molSimplify/python_krr 2024-07-11T19:49:35,557 copying molSimplify/python_krr/__init__.py -> build/lib/molSimplify/python_krr 2024-07-11T19:49:35,559 copying molSimplify/python_krr/sklearn_models.py -> build/lib/molSimplify/python_krr 2024-07-11T19:49:35,561 creating build/lib/molSimplify/python_nn 2024-07-11T19:49:35,562 copying molSimplify/python_nn/clf_analysis_tool.py -> build/lib/molSimplify/python_nn 2024-07-11T19:49:35,564 copying molSimplify/python_nn/ANN.py -> build/lib/molSimplify/python_nn 2024-07-11T19:49:35,566 copying molSimplify/python_nn/tf_ANN.py -> build/lib/molSimplify/python_nn 2024-07-11T19:49:35,569 copying molSimplify/python_nn/dictionary_toolbox.py -> build/lib/molSimplify/python_nn 2024-07-11T19:49:35,571 copying molSimplify/python_nn/__init__.py -> build/lib/molSimplify/python_nn 2024-07-11T19:49:35,572 copying molSimplify/python_nn/ensemble_test.py -> build/lib/molSimplify/python_nn 2024-07-11T19:49:35,575 creating build/lib/molSimplify/ml 2024-07-11T19:49:35,576 copying molSimplify/ml/layers.py -> build/lib/molSimplify/ml 2024-07-11T19:49:35,577 copying molSimplify/ml/kernels.py -> build/lib/molSimplify/ml 2024-07-11T19:49:35,579 copying molSimplify/ml/__init__.py -> build/lib/molSimplify/ml 2024-07-11T19:49:35,581 creating build/lib/molSimplify/tf_nn 2024-07-11T19:49:35,582 copying molSimplify/tf_nn/__init__.py -> build/lib/molSimplify/tf_nn 2024-07-11T19:49:35,585 creating build/lib/molSimplify/Informatics 2024-07-11T19:49:35,585 copying molSimplify/Informatics/autocorrelation.py -> build/lib/molSimplify/Informatics 2024-07-11T19:49:35,589 copying molSimplify/Informatics/lacRACAssemble.py -> build/lib/molSimplify/Informatics 2024-07-11T19:49:35,594 copying molSimplify/Informatics/geometrics.py -> build/lib/molSimplify/Informatics 2024-07-11T19:49:35,595 copying molSimplify/Informatics/misc_descriptors.py -> build/lib/molSimplify/Informatics 2024-07-11T19:49:35,597 copying molSimplify/Informatics/graph_racs.py -> build/lib/molSimplify/Informatics 2024-07-11T19:49:35,599 copying molSimplify/Informatics/clean_autocorrelation.py -> build/lib/molSimplify/Informatics 2024-07-11T19:49:35,602 copying molSimplify/Informatics/Mol2Parser.py -> build/lib/molSimplify/Informatics 2024-07-11T19:49:35,604 copying molSimplify/Informatics/graph_analyze.py -> build/lib/molSimplify/Informatics 2024-07-11T19:49:35,606 copying molSimplify/Informatics/RACassemble.py -> build/lib/molSimplify/Informatics 2024-07-11T19:49:35,608 copying molSimplify/Informatics/decoration_manager.py -> build/lib/molSimplify/Informatics 2024-07-11T19:49:35,610 copying molSimplify/Informatics/organic_fingerprints.py -> build/lib/molSimplify/Informatics 2024-07-11T19:49:35,612 copying molSimplify/Informatics/rac155_geo.py -> build/lib/molSimplify/Informatics 2024-07-11T19:49:35,614 copying molSimplify/Informatics/lacRACAssemble_bisdithiolenes.py -> build/lib/molSimplify/Informatics 2024-07-11T19:49:35,616 copying molSimplify/Informatics/coulomb_analyze.py -> build/lib/molSimplify/Informatics 2024-07-11T19:49:35,617 copying molSimplify/Informatics/geo_analyze.py -> build/lib/molSimplify/Informatics 2024-07-11T19:49:35,619 copying molSimplify/Informatics/jupyter_vis.py -> build/lib/molSimplify/Informatics 2024-07-11T19:49:35,621 copying molSimplify/Informatics/__init__.py -> build/lib/molSimplify/Informatics 2024-07-11T19:49:35,622 copying molSimplify/Informatics/partialcharges.py -> build/lib/molSimplify/Informatics 2024-07-11T19:49:35,626 creating build/lib/molSimplify/utils 2024-07-11T19:49:35,627 copying molSimplify/utils/tensorflow.py -> build/lib/molSimplify/utils 2024-07-11T19:49:35,629 copying molSimplify/utils/timer.py -> build/lib/molSimplify/utils 2024-07-11T19:49:35,630 copying molSimplify/utils/metaclasses.py -> build/lib/molSimplify/utils 2024-07-11T19:49:35,632 copying molSimplify/utils/decorators.py -> build/lib/molSimplify/utils 2024-07-11T19:49:35,633 copying molSimplify/utils/__init__.py -> build/lib/molSimplify/utils 2024-07-11T19:49:35,637 creating build/lib/molSimplify/Scripts 2024-07-11T19:49:35,638 copying molSimplify/Scripts/chains.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,640 copying molSimplify/Scripts/addtodb.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,642 copying molSimplify/Scripts/namegen.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,643 copying molSimplify/Scripts/nn_prep.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,646 copying molSimplify/Scripts/io.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,649 copying molSimplify/Scripts/postproc.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,651 copying molSimplify/Scripts/jobgen.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,653 copying molSimplify/Scripts/generator.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,655 copying molSimplify/Scripts/postparse.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,658 copying molSimplify/Scripts/inparse.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,661 copying molSimplify/Scripts/tsgen.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,663 copying molSimplify/Scripts/molSimplify_io.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,665 copying molSimplify/Scripts/tf_nn_prep.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,668 copying molSimplify/Scripts/isomers.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,670 copying molSimplify/Scripts/krr_prep.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,673 copying molSimplify/Scripts/rmsd.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,675 copying molSimplify/Scripts/distgeom.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,678 copying molSimplify/Scripts/qcgen.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,681 copying molSimplify/Scripts/convert_2to3.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,682 copying molSimplify/Scripts/cellbuilder_tools.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,685 copying molSimplify/Scripts/periodic_QE.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,686 copying molSimplify/Scripts/findcorrelations.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,688 copying molSimplify/Scripts/uq_calibration.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,690 copying molSimplify/Scripts/structgen.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,694 copying molSimplify/Scripts/grabguivars.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,696 copying molSimplify/Scripts/oct_check_mols.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,699 copying molSimplify/Scripts/dbinteract.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,701 copying molSimplify/Scripts/geometry.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,704 copying molSimplify/Scripts/postmold.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,706 copying molSimplify/Scripts/cellbuilder.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,710 copying molSimplify/Scripts/__init__.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,711 copying molSimplify/Scripts/rungen.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,714 copying molSimplify/Scripts/postmwfn.py -> build/lib/molSimplify/Scripts 2024-07-11T19:49:35,718 creating build/lib/molSimplify/Ligands 2024-07-11T19:49:35,718 copying molSimplify/Ligands/alphabetizer.py -> build/lib/molSimplify/Ligands 2024-07-11T19:49:35,724 creating build/lib/molSimplify/Informatics/HFXsensitivity 2024-07-11T19:49:35,725 copying molSimplify/Informatics/HFXsensitivity/measure_HFX_stable.py -> build/lib/molSimplify/Informatics/HFXsensitivity 2024-07-11T19:49:35,727 copying molSimplify/Informatics/HFXsensitivity/measure_HFX_sensitivity_oxo_hat_reb_rel.py -> build/lib/molSimplify/Informatics/HFXsensitivity 2024-07-11T19:49:35,730 copying molSimplify/Informatics/HFXsensitivity/__init__.py -> build/lib/molSimplify/Informatics/HFXsensitivity 2024-07-11T19:49:35,732 creating build/lib/molSimplify/Informatics/protein 2024-07-11T19:49:35,732 copying molSimplify/Informatics/protein/pymol_add_hs.py -> build/lib/molSimplify/Informatics/protein 2024-07-11T19:49:35,734 copying molSimplify/Informatics/protein/activesite.py -> build/lib/molSimplify/Informatics/protein 2024-07-11T19:49:35,737 creating build/lib/molSimplify/Informatics/active_learning 2024-07-11T19:49:35,737 copying molSimplify/Informatics/active_learning/expected_improvement.py -> build/lib/molSimplify/Informatics/active_learning 2024-07-11T19:49:35,740 copying molSimplify/Informatics/active_learning/__init__.py -> build/lib/molSimplify/Informatics/active_learning 2024-07-11T19:49:35,742 creating build/lib/molSimplify/Informatics/MOF 2024-07-11T19:49:35,743 copying molSimplify/Informatics/MOF/fragment_MOFs_for_pormake.py -> build/lib/molSimplify/Informatics/MOF 2024-07-11T19:49:35,746 copying molSimplify/Informatics/MOF/Linker_rotation.py -> build/lib/molSimplify/Informatics/MOF 2024-07-11T19:49:35,748 copying molSimplify/Informatics/MOF/MOF_descriptors_alternate_functional.py -> build/lib/molSimplify/Informatics/MOF 2024-07-11T19:49:35,750 copying molSimplify/Informatics/MOF/cluster_extraction.py -> build/lib/molSimplify/Informatics/MOF 2024-07-11T19:49:35,753 copying molSimplify/Informatics/MOF/MOF_descriptors.py -> build/lib/molSimplify/Informatics/MOF 2024-07-11T19:49:35,756 copying molSimplify/Informatics/MOF/atomic.py -> build/lib/molSimplify/Informatics/MOF 2024-07-11T19:49:35,759 copying molSimplify/Informatics/MOF/PBC_functions.py -> build/lib/molSimplify/Informatics/MOF 2024-07-11T19:49:35,762 copying molSimplify/Informatics/MOF/__init__.py -> build/lib/molSimplify/Informatics/MOF 2024-07-11T19:49:35,763 copying molSimplify/Informatics/MOF/MOF_functionalizer.py -> build/lib/molSimplify/Informatics/MOF 2024-07-11T19:49:35,768 creating build/lib/molSimplify/Informatics/MOF/monofunctionalized_BDC 2024-07-11T19:49:35,769 copying molSimplify/Informatics/MOF/monofunctionalized_BDC/index_information.py -> build/lib/molSimplify/Informatics/MOF/monofunctionalized_BDC 2024-07-11T19:49:35,771 creating build/lib/workflows 2024-07-11T19:49:35,771 creating build/lib/workflows/NandyJACSAu2022 2024-07-11T19:49:35,781 copying workflows/NandyJACSAu2022/macrocycle_synthesis.py -> build/lib/workflows/NandyJACSAu2022 2024-07-11T19:49:35,784 copying workflows/NandyJACSAu2022/bridge_functionalizer.py -> build/lib/workflows/NandyJACSAu2022 2024-07-11T19:49:35,786 copying workflows/NandyJACSAu2022/fragment_classes.py -> build/lib/workflows/NandyJACSAu2022 2024-07-11T19:49:35,789 copying workflows/NandyJACSAu2022/frag_functionalizer.py -> build/lib/workflows/NandyJACSAu2022 2024-07-11T19:49:35,791 running egg_info 2024-07-11T19:49:35,795 writing molSimplify.egg-info/PKG-INFO 2024-07-11T19:49:35,802 writing dependency_links to molSimplify.egg-info/dependency_links.txt 2024-07-11T19:49:35,804 writing entry points to molSimplify.egg-info/entry_points.txt 2024-07-11T19:49:35,807 writing requirements to molSimplify.egg-info/requires.txt 2024-07-11T19:49:35,808 writing top-level names to molSimplify.egg-info/top_level.txt 2024-07-11T19:49:35,919 reading manifest file 'molSimplify.egg-info/SOURCES.txt' 2024-07-11T19:49:35,936 adding license file 'LICENSE' 2024-07-11T19:49:35,972 writing manifest file 'molSimplify.egg-info/SOURCES.txt' 2024-07-11T19:49:36,063 creating build/lib/molSimplify/Data 2024-07-11T19:49:36,064 copying molSimplify/Data/ML.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,066 copying molSimplify/Data/MLS_FSR_for_inter.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,068 copying molSimplify/Data/MLS_FSR_for_inter2.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,070 copying molSimplify/Data/MLS_angle_for_click.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,072 copying molSimplify/Data/MLS_angle_for_inter.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,074 copying molSimplify/Data/MLS_angle_for_inter2.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,076 copying molSimplify/Data/MLS_angle_for_intra.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,078 copying molSimplify/Data/MLS_angle_for_intra2.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,079 copying molSimplify/Data/MLS_angle_for_oa.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,081 copying molSimplify/Data/ML_FSR_for_inter.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,083 copying molSimplify/Data/ML_FSR_for_inter2.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,085 copying molSimplify/Data/ML_bond_for_cat.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,087 copying molSimplify/Data/ML_bond_for_click.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,089 copying molSimplify/Data/ML_bond_for_inter.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,091 copying molSimplify/Data/ML_bond_for_inter2.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,093 copying molSimplify/Data/ML_bond_for_intra.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,095 copying molSimplify/Data/ML_bond_for_intra2.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,097 copying molSimplify/Data/ML_bond_for_oa.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,099 copying molSimplify/Data/bp1.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,101 copying molSimplify/Data/coordinations.dict -> build/lib/molSimplify/Data 2024-07-11T19:49:36,103 copying molSimplify/Data/li.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,104 copying molSimplify/Data/no.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,106 copying molSimplify/Data/oct.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,108 copying molSimplify/Data/pbp.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,110 copying molSimplify/Data/spy.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,112 copying molSimplify/Data/sqap.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,114 copying molSimplify/Data/sqp.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,116 copying molSimplify/Data/tbp.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,118 copying molSimplify/Data/tdhd.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,120 copying molSimplify/Data/thd.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,122 copying molSimplify/Data/tpl.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,124 copying molSimplify/Data/tpr.dat -> build/lib/molSimplify/Data 2024-07-11T19:49:36,126 copying molSimplify/python_krr/X_train_TS.csv -> build/lib/molSimplify/python_krr 2024-07-11T19:49:36,130 copying molSimplify/python_krr/hat2_X_mean_std.csv -> build/lib/molSimplify/python_krr 2024-07-11T19:49:36,132 copying molSimplify/python_krr/hat2_feature_names.csv -> build/lib/molSimplify/python_krr 2024-07-11T19:49:36,134 copying molSimplify/python_krr/hat2_y_mean_std.csv -> build/lib/molSimplify/python_krr 2024-07-11T19:49:36,136 copying molSimplify/python_krr/hat_X_mean_std.csv -> build/lib/molSimplify/python_krr 2024-07-11T19:49:36,139 copying molSimplify/python_krr/hat_feature_names.csv -> build/lib/molSimplify/python_krr 2024-07-11T19:49:36,141 copying molSimplify/python_krr/hat_krr_X_train.csv -> build/lib/molSimplify/python_krr 2024-07-11T19:49:36,239 copying molSimplify/python_krr/hat_krr_dual_coef.csv -> build/lib/molSimplify/python_krr 2024-07-11T19:49:36,244 copying molSimplify/python_krr/hat_y_mean_std.csv -> build/lib/molSimplify/python_krr 2024-07-11T19:49:36,246 copying molSimplify/python_krr/y_train_TS.csv -> build/lib/molSimplify/python_krr 2024-07-11T19:49:36,248 copying molSimplify/python_nn/hs_center.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,250 copying molSimplify/python_nn/hs_scale.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,252 copying molSimplify/python_nn/ls_center.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,255 copying molSimplify/python_nn/ls_scale.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,257 copying molSimplify/python_nn/ms_hs_b1.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,259 copying molSimplify/python_nn/ms_hs_b2.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,261 copying molSimplify/python_nn/ms_hs_b3.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,262 copying molSimplify/python_nn/ms_hs_w1.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,265 copying molSimplify/python_nn/ms_hs_w2.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,272 copying molSimplify/python_nn/ms_hs_w3.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,274 copying molSimplify/python_nn/ms_ls_b1.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,276 copying molSimplify/python_nn/ms_ls_b2.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,278 copying molSimplify/python_nn/ms_ls_b3.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,280 copying molSimplify/python_nn/ms_ls_w1.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,283 copying molSimplify/python_nn/ms_ls_w2.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,286 copying molSimplify/python_nn/ms_ls_w3.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,288 copying molSimplify/python_nn/ms_slope_b1.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,290 copying molSimplify/python_nn/ms_slope_b2.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,292 copying molSimplify/python_nn/ms_slope_b3.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,294 copying molSimplify/python_nn/ms_slope_w1.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,298 copying molSimplify/python_nn/ms_slope_w2.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,301 copying molSimplify/python_nn/ms_slope_w3.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,303 copying molSimplify/python_nn/ms_split_b1.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,305 copying molSimplify/python_nn/ms_split_b2.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,308 copying molSimplify/python_nn/ms_split_b3.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,310 copying molSimplify/python_nn/ms_split_w1.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,328 copying molSimplify/python_nn/ms_split_w2.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,336 copying molSimplify/python_nn/ms_split_w3.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,340 copying molSimplify/python_nn/slope_center.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,342 copying molSimplify/python_nn/slope_scale.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,344 copying molSimplify/python_nn/split_center.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,346 copying molSimplify/python_nn/split_scale.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,348 copying molSimplify/python_nn/train_data.csv -> build/lib/molSimplify/python_nn 2024-07-11T19:49:36,361 creating build/lib/molSimplify/Substrates 2024-07-11T19:49:36,362 copying molSimplify/Substrates/1-4-dimethyl-1-2-3-triazole.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,364 copying molSimplify/Substrates/BCM_opt.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,366 copying molSimplify/Substrates/DHA.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,368 copying molSimplify/Substrates/N-quinolinylbutyramidate.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,370 copying molSimplify/Substrates/N2.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,371 copying molSimplify/Substrates/acetaldehyde.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,373 copying molSimplify/Substrates/acetylene.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,376 copying molSimplify/Substrates/benzene.mol -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,378 copying molSimplify/Substrates/benzene.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,379 copying molSimplify/Substrates/biphenyl.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,382 copying molSimplify/Substrates/bromobenzene.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,384 copying molSimplify/Substrates/cumene.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,386 copying molSimplify/Substrates/cyclohexene.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,387 copying molSimplify/Substrates/diphenylmethane.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,389 copying molSimplify/Substrates/estrogen.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,391 copying molSimplify/Substrates/ethane.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,394 copying molSimplify/Substrates/ethylene.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,396 copying molSimplify/Substrates/fluorene.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,398 copying molSimplify/Substrates/formaldehyde.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,400 copying molSimplify/Substrates/formicacid.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,402 copying molSimplify/Substrates/iodobenzene.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,403 copying molSimplify/Substrates/methane.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,406 copying molSimplify/Substrates/methanol.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,407 copying molSimplify/Substrates/methylazide.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,410 copying molSimplify/Substrates/new.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,412 copying molSimplify/Substrates/propane.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,414 copying molSimplify/Substrates/propylene.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,416 copying molSimplify/Substrates/propyne.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,418 copying molSimplify/Substrates/substrates.dict -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,420 copying molSimplify/Substrates/tert-butane.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,422 copying molSimplify/Substrates/toluene.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,424 copying molSimplify/Substrates/trunc.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,426 copying molSimplify/Substrates/xanthene.xyz -> build/lib/molSimplify/Substrates 2024-07-11T19:49:36,428 creating build/lib/molSimplify/tf_nn/split 2024-07-11T19:49:36,429 copying molSimplify/tf_nn/split/train_names.csv -> build/lib/molSimplify/tf_nn/split 2024-07-11T19:49:36,433 copying molSimplify/tf_nn/split/split_model.json -> build/lib/molSimplify/tf_nn/split 2024-07-11T19:49:36,436 copying molSimplify/tf_nn/split/split_vars.csv -> build/lib/molSimplify/tf_nn/split 2024-07-11T19:49:36,438 copying molSimplify/tf_nn/split/split_y.csv -> build/lib/molSimplify/tf_nn/split 2024-07-11T19:49:36,441 copying molSimplify/tf_nn/split/split_x.csv -> build/lib/molSimplify/tf_nn/split 2024-07-11T19:49:36,474 copying molSimplify/tf_nn/split/split_model.h5 -> build/lib/molSimplify/tf_nn/split 2024-07-11T19:49:36,487 creating build/lib/molSimplify/tf_nn/sc_static_clf 2024-07-11T19:49:36,488 copying molSimplify/tf_nn/sc_static_clf/sc_static_clf_model.h5 -> build/lib/molSimplify/tf_nn/sc_static_clf 2024-07-11T19:49:36,527 copying molSimplify/tf_nn/sc_static_clf/sc_static_clf_train_y.csv -> build/lib/molSimplify/tf_nn/sc_static_clf 2024-07-11T19:49:36,530 copying molSimplify/tf_nn/sc_static_clf/sc_static_clf_vars.csv -> build/lib/molSimplify/tf_nn/sc_static_clf 2024-07-11T19:49:36,532 copying molSimplify/tf_nn/sc_static_clf/sc_static_clf_train_name.csv -> build/lib/molSimplify/tf_nn/sc_static_clf 2024-07-11T19:49:36,536 copying molSimplify/tf_nn/sc_static_clf/sc_static_clf_train_x.csv -> build/lib/molSimplify/tf_nn/sc_static_clf 2024-07-11T19:49:36,559 creating build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,560 copying molSimplify/tf_nn/oxocatalysis/hat_train_x.csv -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,582 copying molSimplify/tf_nn/oxocatalysis/hat_vars.csv -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,585 copying molSimplify/tf_nn/oxocatalysis/oxo_test_y.csv -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,587 copying molSimplify/tf_nn/oxocatalysis/oxo_val_y.csv -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,590 copying molSimplify/tf_nn/oxocatalysis/oxo_train_x.csv -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,617 copying molSimplify/tf_nn/oxocatalysis/hat_train_y.csv -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,620 copying molSimplify/tf_nn/oxocatalysis/hat_test_y.csv -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,623 copying molSimplify/tf_nn/oxocatalysis/hat_val_x.csv -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,628 copying molSimplify/tf_nn/oxocatalysis/oxo_test_names.csv -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,631 copying molSimplify/tf_nn/oxocatalysis/hat_test_names.csv -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,633 copying molSimplify/tf_nn/oxocatalysis/oxo_model.h5 -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,649 copying molSimplify/tf_nn/oxocatalysis/oxo_val_x.csv -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,654 copying molSimplify/tf_nn/oxocatalysis/hat_val_y.csv -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,656 copying molSimplify/tf_nn/oxocatalysis/hat_model.json -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,658 copying molSimplify/tf_nn/oxocatalysis/oxo_train_y.csv -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,661 copying molSimplify/tf_nn/oxocatalysis/oxo_vars.csv -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,663 copying molSimplify/tf_nn/oxocatalysis/hat_model.h5 -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,679 copying molSimplify/tf_nn/oxocatalysis/oxo_model.json -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,681 copying molSimplify/tf_nn/oxocatalysis/oxo_test_x.csv -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,693 copying molSimplify/tf_nn/oxocatalysis/hat_test_x.csv -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,702 copying molSimplify/tf_nn/oxocatalysis/hat_train_names.csv -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,706 copying molSimplify/tf_nn/oxocatalysis/oxo_train_names.csv -> build/lib/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:36,710 creating build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,711 copying molSimplify/tf_nn/rescaling_data/homo_empty_var_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,714 copying molSimplify/tf_nn/rescaling_data/oxo20_var_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,716 copying molSimplify/tf_nn/rescaling_data/homo_var_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,718 copying molSimplify/tf_nn/rescaling_data/oxo20_mean_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,720 copying molSimplify/tf_nn/rescaling_data/ls_iii_mean_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,722 copying molSimplify/tf_nn/rescaling_data/oxo_mean_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,724 copying molSimplify/tf_nn/rescaling_data/geo_static_clf_var_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,726 copying molSimplify/tf_nn/rescaling_data/hat_mean_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,728 copying molSimplify/tf_nn/rescaling_data/hs_ii_mean_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,730 copying molSimplify/tf_nn/rescaling_data/hat_var_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,732 copying molSimplify/tf_nn/rescaling_data/ls_iii_var_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,734 copying molSimplify/tf_nn/rescaling_data/oxo_mean_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,737 copying molSimplify/tf_nn/rescaling_data/geo_static_clf_mean_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,739 copying molSimplify/tf_nn/rescaling_data/ls_iii_mean_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,741 copying molSimplify/tf_nn/rescaling_data/hat_var_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,743 copying molSimplify/tf_nn/rescaling_data/sc_static_clf_mean_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,745 copying molSimplify/tf_nn/rescaling_data/hs_ii_var_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,747 copying molSimplify/tf_nn/rescaling_data/gap_mean_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,749 copying molSimplify/tf_nn/rescaling_data/oxo_var_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,751 copying molSimplify/tf_nn/rescaling_data/hs_ii_var_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,753 copying molSimplify/tf_nn/rescaling_data/split_mean_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,754 copying molSimplify/tf_nn/rescaling_data/homo_empty_var_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,757 copying molSimplify/tf_nn/rescaling_data/oxo20_mean_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,759 copying molSimplify/tf_nn/rescaling_data/hs_iii_mean_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,761 copying molSimplify/tf_nn/rescaling_data/ls_ii_var_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,763 copying molSimplify/tf_nn/rescaling_data/sc_static_clf_var_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,770 copying molSimplify/tf_nn/rescaling_data/homo_empty_mean_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,772 copying molSimplify/tf_nn/rescaling_data/homo_var_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,774 copying molSimplify/tf_nn/rescaling_data/gap_mean_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,777 copying molSimplify/tf_nn/rescaling_data/gap_var_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,779 copying molSimplify/tf_nn/rescaling_data/homo_mean_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,781 copying molSimplify/tf_nn/rescaling_data/homo_empty_mean_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,783 copying molSimplify/tf_nn/rescaling_data/ls_ii_mean_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,785 copying molSimplify/tf_nn/rescaling_data/split_mean_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:36,787 copying molSimplify/tf_nn/rescaling_data/sc_static_clf_var_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:37,297 copying molSimplify/tf_nn/rescaling_data/hat_mean_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:37,541 copying molSimplify/tf_nn/rescaling_data/ls_ii_var_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:37,545 copying molSimplify/tf_nn/rescaling_data/homo_mean_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:37,551 copying molSimplify/tf_nn/rescaling_data/split_var_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:37,555 copying molSimplify/tf_nn/rescaling_data/geo_static_clf_mean_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:37,561 copying molSimplify/tf_nn/rescaling_data/oxo20_var_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:37,566 copying molSimplify/tf_nn/rescaling_data/hs_ii_mean_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:37,569 copying molSimplify/tf_nn/rescaling_data/oxo_var_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:37,573 copying molSimplify/tf_nn/rescaling_data/hs_iii_mean_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:37,577 copying molSimplify/tf_nn/rescaling_data/gap_var_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:37,580 copying molSimplify/tf_nn/rescaling_data/geo_static_clf_var_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:37,584 copying molSimplify/tf_nn/rescaling_data/ls_iii_var_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:37,587 copying molSimplify/tf_nn/rescaling_data/ls_ii_mean_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:37,591 copying molSimplify/tf_nn/rescaling_data/split_var_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:37,595 copying molSimplify/tf_nn/rescaling_data/hs_iii_var_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:37,599 copying molSimplify/tf_nn/rescaling_data/hs_iii_var_y.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:37,602 copying molSimplify/tf_nn/rescaling_data/sc_static_clf_mean_x.csv -> build/lib/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:37,606 creating build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,607 copying molSimplify/tf_nn/geos/ls_iii_bl_x.csv -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,651 copying molSimplify/tf_nn/geos/ls_iii_model.json -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,653 copying molSimplify/tf_nn/geos/hs_iii_vars.csv -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,656 copying molSimplify/tf_nn/geos/hs_iii_model.h5 -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,668 copying molSimplify/tf_nn/geos/ls_iii_model.h5 -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,680 copying molSimplify/tf_nn/geos/ls_iii_vars.csv -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,682 copying molSimplify/tf_nn/geos/hs_ii_model.json -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,684 copying molSimplify/tf_nn/geos/hs_iii_model.json -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,686 copying molSimplify/tf_nn/geos/ls_ii_model.h5 -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,698 copying molSimplify/tf_nn/geos/ls_iii_bl_y.csv -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,702 copying molSimplify/tf_nn/geos/hs_iii_bl_x.csv -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,729 copying molSimplify/tf_nn/geos/hs_ii_bl_y.csv -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,733 copying molSimplify/tf_nn/geos/hs_iii_bl_y.csv -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,737 copying molSimplify/tf_nn/geos/hs_ii_bl_x.csv -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,756 copying molSimplify/tf_nn/geos/hs_ii_model.h5 -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,772 copying molSimplify/tf_nn/geos/ls_ii_model.json -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,774 copying molSimplify/tf_nn/geos/ls_ii_vars.csv -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,776 copying molSimplify/tf_nn/geos/ls_ii_bl_x.csv -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,797 copying molSimplify/tf_nn/geos/hs_ii_vars.csv -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,799 copying molSimplify/tf_nn/geos/ls_ii_bl_y.csv -> build/lib/molSimplify/tf_nn/geos 2024-07-11T19:49:37,802 creating build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,803 copying molSimplify/tf_nn/homolumo/gap_test_x.csv -> build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,808 copying molSimplify/tf_nn/homolumo/gap_test_names.csv -> build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,810 copying molSimplify/tf_nn/homolumo/homo_test_names.csv -> build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,813 copying molSimplify/tf_nn/homolumo/gap_train_x.csv -> build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,826 copying molSimplify/tf_nn/homolumo/homo_test_y.csv -> build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,828 copying molSimplify/tf_nn/homolumo/gap_train_names.csv -> build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,831 copying molSimplify/tf_nn/homolumo/gap_model.h5 -> build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,846 copying molSimplify/tf_nn/homolumo/homo_vars.csv -> build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,848 copying molSimplify/tf_nn/homolumo/gap_test_y.csv -> build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,850 copying molSimplify/tf_nn/homolumo/gap_vars.csv -> build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,852 copying molSimplify/tf_nn/homolumo/homo_test_x.csv -> build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,856 copying molSimplify/tf_nn/homolumo/gap_train_y.csv -> build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,858 copying molSimplify/tf_nn/homolumo/homo_model.json -> build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,860 copying molSimplify/tf_nn/homolumo/homo_model.h5 -> build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,882 copying molSimplify/tf_nn/homolumo/homo_train_names.csv -> build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,885 copying molSimplify/tf_nn/homolumo/homo_train_x.csv -> build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,895 copying molSimplify/tf_nn/homolumo/homo_train_y.csv -> build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,897 copying molSimplify/tf_nn/homolumo/gap_model.json -> build/lib/molSimplify/tf_nn/homolumo 2024-07-11T19:49:37,899 creating build/lib/molSimplify/tf_nn/geo_static_clf 2024-07-11T19:49:37,900 copying molSimplify/tf_nn/geo_static_clf/geo_static_clf_train_y.csv -> build/lib/molSimplify/tf_nn/geo_static_clf 2024-07-11T19:49:37,903 copying molSimplify/tf_nn/geo_static_clf/geo_static_clf_vars.csv -> build/lib/molSimplify/tf_nn/geo_static_clf 2024-07-11T19:49:37,905 copying molSimplify/tf_nn/geo_static_clf/geo_static_clf_train_name.csv -> build/lib/molSimplify/tf_nn/geo_static_clf 2024-07-11T19:49:37,908 copying molSimplify/tf_nn/geo_static_clf/geo_static_clf_train_x.csv -> build/lib/molSimplify/tf_nn/geo_static_clf 2024-07-11T19:49:37,942 copying molSimplify/tf_nn/geo_static_clf/geo_static_clf_model.h5 -> build/lib/molSimplify/tf_nn/geo_static_clf 2024-07-11T19:49:37,961 creating build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:37,962 copying molSimplify/tf_nn/oxoandhomo/oxo20_val_x.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:37,965 copying molSimplify/tf_nn/oxoandhomo/homo_empty_test_y.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:37,967 copying molSimplify/tf_nn/oxoandhomo/oxo20_train_y.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:37,970 copying molSimplify/tf_nn/oxoandhomo/oxo20_val_y.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:37,972 copying molSimplify/tf_nn/oxoandhomo/homo_empty_val_x.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:37,975 copying molSimplify/tf_nn/oxoandhomo/oxo20_info.json -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:37,977 copying molSimplify/tf_nn/oxoandhomo/homo_empty_train_y.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:37,980 copying molSimplify/tf_nn/oxoandhomo/oxo20_vars.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:37,982 copying molSimplify/tf_nn/oxoandhomo/oxo20_val_names.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:37,984 copying molSimplify/tf_nn/oxoandhomo/homo_empty_val_names.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:37,987 copying molSimplify/tf_nn/oxoandhomo/oxo20_test_y.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:37,989 copying molSimplify/tf_nn/oxoandhomo/homo_empty_vars.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:37,991 copying molSimplify/tf_nn/oxoandhomo/homo_empty_val_y.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:37,993 copying molSimplify/tf_nn/oxoandhomo/oxo20_model.h5 -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:38,009 copying molSimplify/tf_nn/oxoandhomo/homo_empty_model.json -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:38,011 copying molSimplify/tf_nn/oxoandhomo/oxo20_test_x.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:38,015 copying molSimplify/tf_nn/oxoandhomo/homo_empty_model.h5 -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:38,023 copying molSimplify/tf_nn/oxoandhomo/homo_empty_train_x.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:38,030 copying molSimplify/tf_nn/oxoandhomo/oxo20_model.json -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:38,032 copying molSimplify/tf_nn/oxoandhomo/oxo20_train_x.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:38,040 copying molSimplify/tf_nn/oxoandhomo/homo_empty_test_x.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:38,043 copying molSimplify/tf_nn/oxoandhomo/oxo20_test_names.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:38,046 copying molSimplify/tf_nn/oxoandhomo/homo_empty_info.json -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:38,048 copying molSimplify/tf_nn/oxoandhomo/homo_empty_train_names.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:38,050 copying molSimplify/tf_nn/oxoandhomo/homo_empty_test_names.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:38,053 copying molSimplify/tf_nn/oxoandhomo/oxo20_train_names.csv -> build/lib/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:38,055 creating build/lib/molSimplify/Bind 2024-07-11T19:49:38,056 copying molSimplify/Bind/bind.dict -> build/lib/molSimplify/Bind 2024-07-11T19:49:38,058 creating build/lib/molSimplify/Cores 2024-07-11T19:49:38,059 copying molSimplify/Cores/cores.dict -> build/lib/molSimplify/Cores 2024-07-11T19:49:38,061 creating build/lib/molSimplify/icons 2024-07-11T19:49:38,062 copying molSimplify/icons/chemdb.png -> build/lib/molSimplify/icons 2024-07-11T19:49:38,064 copying molSimplify/icons/hjklogo.png -> build/lib/molSimplify/icons 2024-07-11T19:49:38,067 copying molSimplify/icons/icon.png -> build/lib/molSimplify/icons 2024-07-11T19:49:38,081 copying molSimplify/icons/logo.png -> build/lib/molSimplify/icons 2024-07-11T19:49:38,085 copying molSimplify/icons/logo_old.png -> build/lib/molSimplify/icons 2024-07-11T19:49:38,087 copying molSimplify/icons/petachem.png -> build/lib/molSimplify/icons 2024-07-11T19:49:38,090 copying molSimplify/icons/petachem2.png -> build/lib/molSimplify/icons 2024-07-11T19:49:38,096 copying molSimplify/icons/petachem_full.png -> build/lib/molSimplify/icons 2024-07-11T19:49:38,099 copying molSimplify/icons/pythonlogo.png -> build/lib/molSimplify/icons 2024-07-11T19:49:38,104 copying molSimplify/icons/sge copy.png -> build/lib/molSimplify/icons 2024-07-11T19:49:38,106 copying molSimplify/icons/sge.png -> build/lib/molSimplify/icons 2024-07-11T19:49:38,108 copying molSimplify/icons/slurm.png -> build/lib/molSimplify/icons 2024-07-11T19:49:38,110 copying molSimplify/icons/wft1.png -> build/lib/molSimplify/icons 2024-07-11T19:49:38,115 copying molSimplify/icons/wft2.png -> build/lib/molSimplify/icons 2024-07-11T19:49:38,118 copying molSimplify/icons/wft3.png -> build/lib/molSimplify/icons 2024-07-11T19:49:38,124 copying molSimplify/Ligands/(1_methylbenzimidazol_2_yl)pyridine.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,126 copying molSimplify/Ligands/1-4-dimethyl-1-2-3-triazole.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,128 copying molSimplify/Ligands/12crown4.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,130 copying molSimplify/Ligands/Antipyrine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,132 copying molSimplify/Ligands/BPAbipy.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,134 copying molSimplify/Ligands/Hpyrrole.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,136 copying molSimplify/Ligands/N-quinolinylbutyramidate.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,138 copying molSimplify/Ligands/N-quinolinylmethylmethinylacetamidate.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,140 copying molSimplify/Ligands/NMe2_-1.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,142 copying molSimplify/Ligands/PCy3.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,144 copying molSimplify/Ligands/PMe3.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,146 copying molSimplify/Ligands/PPh3.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,148 copying molSimplify/Ligands/Propyphenazone.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,150 copying molSimplify/Ligands/acac.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,151 copying molSimplify/Ligands/acacen.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,153 copying molSimplify/Ligands/acetate.smi -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,155 copying molSimplify/Ligands/acetate.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,157 copying molSimplify/Ligands/aceticacidbipyridine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,159 copying molSimplify/Ligands/acetonitrile.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,161 copying molSimplify/Ligands/alanine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,163 copying molSimplify/Ligands/amine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,165 copying molSimplify/Ligands/ammonia.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,166 copying molSimplify/Ligands/arginine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,168 copying molSimplify/Ligands/asparagine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,170 copying molSimplify/Ligands/aspartic_acid.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,172 copying molSimplify/Ligands/azide.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,174 copying molSimplify/Ligands/benzene.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,176 copying molSimplify/Ligands/benzene_pi.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,178 copying molSimplify/Ligands/benzenedithiol.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,180 copying molSimplify/Ligands/benzenethiol.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,182 copying molSimplify/Ligands/benzylisocy.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,183 copying molSimplify/Ligands/bidiazine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,185 copying molSimplify/Ligands/bidiazole.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,187 copying molSimplify/Ligands/bifuran.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,189 copying molSimplify/Ligands/bihydrodiazine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,191 copying molSimplify/Ligands/bihydrodiazole.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,193 copying molSimplify/Ligands/bihydrooxazine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,195 copying molSimplify/Ligands/bihydrooxazole.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,197 copying molSimplify/Ligands/bihydrothiazine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,199 copying molSimplify/Ligands/bihydrothiazole.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,201 copying molSimplify/Ligands/biimidazole.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,203 copying molSimplify/Ligands/bioxazole.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,205 copying molSimplify/Ligands/bipy.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,207 copying molSimplify/Ligands/bipyrazine.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,209 copying molSimplify/Ligands/bipyrimidine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,211 copying molSimplify/Ligands/bipyrrole.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,212 copying molSimplify/Ligands/bisnapthyridylpyridine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,215 copying molSimplify/Ligands/bithiazole.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,217 copying molSimplify/Ligands/bromide.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,219 copying molSimplify/Ligands/bromide.smi -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,221 copying molSimplify/Ligands/c2.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,222 copying molSimplify/Ligands/caprolactone.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,224 copying molSimplify/Ligands/carbonyl.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,226 copying molSimplify/Ligands/carboxyl.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,228 copying molSimplify/Ligands/cat.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,230 copying molSimplify/Ligands/chloride.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,232 copying molSimplify/Ligands/chloride.smi -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,234 copying molSimplify/Ligands/chloropyridine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,235 copying molSimplify/Ligands/co2.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,238 copying molSimplify/Ligands/corrolazine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,239 copying molSimplify/Ligands/cs.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,242 copying molSimplify/Ligands/cyanate.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,243 copying molSimplify/Ligands/cyanide.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,245 copying molSimplify/Ligands/cyanoaceticporphyrin.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,248 copying molSimplify/Ligands/cyanopyridine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,250 copying molSimplify/Ligands/cyclam.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,252 copying molSimplify/Ligands/cyclen.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,254 copying molSimplify/Ligands/cyclopentadienyl.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,256 copying molSimplify/Ligands/cysteine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,258 copying molSimplify/Ligands/diaminomethyl.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,260 copying molSimplify/Ligands/diazine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,262 copying molSimplify/Ligands/diazole.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,263 copying molSimplify/Ligands/dicyanamide.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,265 copying molSimplify/Ligands/dihydrofuran.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,267 copying molSimplify/Ligands/dmap.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,269 copying molSimplify/Ligands/dmf.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,271 copying molSimplify/Ligands/dmi.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,273 copying molSimplify/Ligands/dmpe.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,275 copying molSimplify/Ligands/dpmu.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,277 copying molSimplify/Ligands/dppe.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,280 copying molSimplify/Ligands/edta.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,282 copying molSimplify/Ligands/en.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,284 copying molSimplify/Ligands/ethanethiol.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,286 copying molSimplify/Ligands/ethanolamine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,287 copying molSimplify/Ligands/ethbipy.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,289 copying molSimplify/Ligands/ethyl.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,291 copying molSimplify/Ligands/ethylamine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,293 copying molSimplify/Ligands/ethylene.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,295 copying molSimplify/Ligands/ethylesteracac.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,297 copying molSimplify/Ligands/fluoride.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,299 copying molSimplify/Ligands/fluoride.smi -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,301 copying molSimplify/Ligands/formaldehyde.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,303 copying molSimplify/Ligands/formamidate.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,305 copying molSimplify/Ligands/formate.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,307 copying molSimplify/Ligands/furan.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,309 copying molSimplify/Ligands/glutamic_acid.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,311 copying molSimplify/Ligands/glutamine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,313 copying molSimplify/Ligands/glycinate.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,315 copying molSimplify/Ligands/glycine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,317 copying molSimplify/Ligands/h2s.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,318 copying molSimplify/Ligands/helium.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,320 copying molSimplify/Ligands/histidine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,322 copying molSimplify/Ligands/hmpa.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,324 copying molSimplify/Ligands/hs-.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,326 copying molSimplify/Ligands/hydride.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,328 copying molSimplify/Ligands/hydrocarboxyacetylide.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,330 copying molSimplify/Ligands/hydrocyanide.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,332 copying molSimplify/Ligands/hydrodiazine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,334 copying molSimplify/Ligands/hydrodiazole.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,336 copying molSimplify/Ligands/hydrogensulfide.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,338 copying molSimplify/Ligands/hydroisocyanide.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,339 copying molSimplify/Ligands/hydrooxazine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,341 copying molSimplify/Ligands/hydrooxazole.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,343 copying molSimplify/Ligands/hydrothiazine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,345 copying molSimplify/Ligands/hydrothiazole.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,347 copying molSimplify/Ligands/hydroxyl.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,349 copying molSimplify/Ligands/imidazole.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,350 copying molSimplify/Ligands/imidazolidinone.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,353 copying molSimplify/Ligands/imine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,355 copying molSimplify/Ligands/iminodiacetic.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,358 copying molSimplify/Ligands/iodide.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,360 copying molSimplify/Ligands/iodobenzene.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,362 copying molSimplify/Ligands/isoleucine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,365 copying molSimplify/Ligands/isothiocyanate.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,367 copying molSimplify/Ligands/leucine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,369 copying molSimplify/Ligands/ligands.dict -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,373 copying molSimplify/Ligands/lysine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,375 copying molSimplify/Ligands/mebenzenedithiol.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,377 copying molSimplify/Ligands/mebim_py.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,380 copying molSimplify/Ligands/mebim_pz.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,382 copying molSimplify/Ligands/mebipy.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,385 copying molSimplify/Ligands/mecat.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,387 copying molSimplify/Ligands/methanal.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,389 copying molSimplify/Ligands/methanethiol.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,391 copying molSimplify/Ligands/methanol.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,394 copying molSimplify/Ligands/methionine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,396 copying molSimplify/Ligands/methyl.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,398 copying molSimplify/Ligands/methylacetylide.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,401 copying molSimplify/Ligands/methylamine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,403 copying molSimplify/Ligands/methylazide.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,406 copying molSimplify/Ligands/methylisocy.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,408 copying molSimplify/Ligands/methylpyridine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,410 copying molSimplify/Ligands/n2.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,413 copying molSimplify/Ligands/n4py.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,415 copying molSimplify/Ligands/nch.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,417 copying molSimplify/Ligands/nco-.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,420 copying molSimplify/Ligands/nethanolamine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,422 copying molSimplify/Ligands/nitrate.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,424 copying molSimplify/Ligands/nitrite.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,427 copying molSimplify/Ligands/nitro.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,429 copying molSimplify/Ligands/nitrobipy.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,432 copying molSimplify/Ligands/nitroso.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,434 copying molSimplify/Ligands/nme3.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,437 copying molSimplify/Ligands/no-.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,439 copying molSimplify/Ligands/no2-.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,441 copying molSimplify/Ligands/noxygen.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,444 copying molSimplify/Ligands/ns-.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,446 copying molSimplify/Ligands/o-pyridylbenzene.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,449 copying molSimplify/Ligands/o-pyridylphenylanion.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,451 copying molSimplify/Ligands/o2-.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,453 copying molSimplify/Ligands/o2.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,455 copying molSimplify/Ligands/och2.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,457 copying molSimplify/Ligands/oethanolamine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,459 copying molSimplify/Ligands/ome2.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,461 copying molSimplify/Ligands/ooh.xyz -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,462 copying molSimplify/Ligands/oxalate.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,464 copying molSimplify/Ligands/oxalate.smi -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,466 copying molSimplify/Ligands/oxygen.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,468 copying molSimplify/Ligands/pentacyanocyclopentadienide.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,470 copying molSimplify/Ligands/ph2-.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,472 copying molSimplify/Ligands/ph3.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,474 copying molSimplify/Ligands/phen.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,476 copying molSimplify/Ligands/phenacac.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,478 copying molSimplify/Ligands/phenalalanine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,480 copying molSimplify/Ligands/phendione.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,482 copying molSimplify/Ligands/phenphen.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,484 copying molSimplify/Ligands/phenylbenzoxazole.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,486 copying molSimplify/Ligands/phenylcyc.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,488 copying molSimplify/Ligands/phenylenediamine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,490 copying molSimplify/Ligands/phenylisocy.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,492 copying molSimplify/Ligands/phosacidbipy.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,494 copying molSimplify/Ligands/phosphine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,496 copying molSimplify/Ligands/phosphorine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,498 copying molSimplify/Ligands/phosphorustrifluoride.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,500 copying molSimplify/Ligands/phthalocyanine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,502 copying molSimplify/Ligands/pme3o.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,504 copying molSimplify/Ligands/porphyrin.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,506 copying molSimplify/Ligands/pph3o.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,508 copying molSimplify/Ligands/proline.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,510 copying molSimplify/Ligands/propdiol.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,511 copying molSimplify/Ligands/propylene.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,513 copying molSimplify/Ligands/pyridine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,515 copying molSimplify/Ligands/pyrimidone.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,517 copying molSimplify/Ligands/pyrrole.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,519 copying molSimplify/Ligands/quinoxalinedithiol.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,521 copying molSimplify/Ligands/s2-.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,523 copying molSimplify/Ligands/salen.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,525 copying molSimplify/Ligands/salphen.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,527 copying molSimplify/Ligands/serine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,529 copying molSimplify/Ligands/simple_ligands.dict -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,530 copying molSimplify/Ligands/sulfacidbipy.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,532 copying molSimplify/Ligands/tbucat.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,534 copying molSimplify/Ligands/tbuphisocy.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,536 copying molSimplify/Ligands/tbutylcyclen.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,539 copying molSimplify/Ligands/tbutylisocy.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,541 copying molSimplify/Ligands/tbutylthiol.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,543 copying molSimplify/Ligands/tcnoet.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,545 copying molSimplify/Ligands/tcnoetOH.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,547 copying molSimplify/Ligands/terpy.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,549 copying molSimplify/Ligands/tetrahydrofuran.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,550 copying molSimplify/Ligands/thiane.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,552 copying molSimplify/Ligands/thiazole.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,554 copying molSimplify/Ligands/thiocyanate.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,556 copying molSimplify/Ligands/thiol.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,558 copying molSimplify/Ligands/thiophene.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,560 copying molSimplify/Ligands/thiopyridine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,561 copying molSimplify/Ligands/threonine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,563 copying molSimplify/Ligands/tpp.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,566 copying molSimplify/Ligands/tricyanomethyl.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,567 copying molSimplify/Ligands/trifluoromethyl.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,569 copying molSimplify/Ligands/tryptophan.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,571 copying molSimplify/Ligands/tyrosine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,573 copying molSimplify/Ligands/uthiol.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,575 copying molSimplify/Ligands/uthiolme2.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,576 copying molSimplify/Ligands/valine.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,578 copying molSimplify/Ligands/water.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,580 copying molSimplify/Ligands/x.mol -> build/lib/molSimplify/Ligands 2024-07-11T19:49:38,659 installing to build/bdist.linux-armv7l/wheel 2024-07-11T19:49:38,659 running install 2024-07-11T19:49:38,686 running install_lib 2024-07-11T19:49:38,690 creating build/bdist.linux-armv7l 2024-07-11T19:49:38,690 creating build/bdist.linux-armv7l/wheel 2024-07-11T19:49:38,692 creating build/bdist.linux-armv7l/wheel/docs 2024-07-11T19:49:38,693 creating build/bdist.linux-armv7l/wheel/docs/source 2024-07-11T19:49:38,694 copying build/lib/docs/source/conf.py -> build/bdist.linux-armv7l/wheel/docs/source 2024-07-11T19:49:38,698 creating build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,698 copying build/lib/tests/test_rmsd.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,700 copying build/lib/tests/test_ligands.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,702 copying build/lib/tests/test_tutorial_6.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,704 copying build/lib/tests/test_example_8.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,705 copying build/lib/tests/test_example_3.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,707 copying build/lib/tests/test_tutorial_8.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,709 copying build/lib/tests/test_mol3D.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,711 creating build/bdist.linux-armv7l/wheel/tests/testresources 2024-07-11T19:49:38,713 creating build/bdist.linux-armv7l/wheel/tests/testresources/refs 2024-07-11T19:49:38,714 creating build/bdist.linux-armv7l/wheel/tests/testresources/refs/racs 2024-07-11T19:49:38,715 copying build/lib/tests/testresources/refs/racs/generate_references.py -> build/bdist.linux-armv7l/wheel/tests/testresources/refs/racs 2024-07-11T19:49:38,717 copying build/lib/tests/test_tutorial_9_part_two.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,718 copying build/lib/tests/test_basic_imports.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,720 creating build/bdist.linux-armv7l/wheel/tests/ml 2024-07-11T19:49:38,721 copying build/lib/tests/ml/test_kernels.py -> build/bdist.linux-armv7l/wheel/tests/ml 2024-07-11T19:49:38,723 copying build/lib/tests/ml/test_layers.py -> build/bdist.linux-armv7l/wheel/tests/ml 2024-07-11T19:49:38,725 copying build/lib/tests/test_example_5.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,726 copying build/lib/tests/test_bidentate.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,728 copying build/lib/tests/test_old_ANNs.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,730 copying build/lib/tests/test_tutorial_qm9_part_one.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,731 copying build/lib/tests/test_ligand_class.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,733 copying build/lib/tests/test_ligand_from_mol_file.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,735 copying build/lib/tests/test_racs.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,737 copying build/lib/tests/test_ligand_assign.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,739 creating build/bdist.linux-armv7l/wheel/tests/informatics 2024-07-11T19:49:38,740 copying build/lib/tests/informatics/test_graph_racs.py -> build/bdist.linux-armv7l/wheel/tests/informatics 2024-07-11T19:49:38,742 copying build/lib/tests/informatics/test_MOF_descriptors.py -> build/bdist.linux-armv7l/wheel/tests/informatics 2024-07-11T19:49:38,744 copying build/lib/tests/informatics/test_coulomb_analyze.py -> build/bdist.linux-armv7l/wheel/tests/informatics 2024-07-11T19:49:38,746 copying build/lib/tests/informatics/test_active_learning.py -> build/bdist.linux-armv7l/wheel/tests/informatics 2024-07-11T19:49:38,748 copying build/lib/tests/test_tetrahedral.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,750 copying build/lib/tests/test_orca_dft.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,751 copying build/lib/tests/helperFuncs.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,754 copying build/lib/tests/test_cli.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,755 copying build/lib/tests/test_example_7.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,757 copying build/lib/tests/test_example_1.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,759 copying build/lib/tests/test_qcgen.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,760 copying build/lib/tests/test_Mol2D.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,763 copying build/lib/tests/test_jobgen.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,765 copying build/lib/tests/test_geometry.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,766 copying build/lib/tests/test_ligand_assign_consistent.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,768 copying build/lib/tests/test_joption_pythonic.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,770 copying build/lib/tests/test_tutorial_3.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,771 copying build/lib/tests/test_molcas_casscf.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,773 copying build/lib/tests/test_distgeom.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,775 copying build/lib/tests/test_tutorial_4.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,777 copying build/lib/tests/test_io.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,778 copying build/lib/tests/test_tutorial_9_part_one.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,780 copying build/lib/tests/test_geocheck_one_empty.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,782 copying build/lib/tests/test_tutorial_10_part_one.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,783 copying build/lib/tests/test_tutorial_10_part_two.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,785 copying build/lib/tests/test_geocheck_oct.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,787 copying build/lib/tests/test_ff_xtb.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,789 copying build/lib/tests/generateTests.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,790 copying build/lib/tests/test_structgen_functions.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,792 copying build/lib/tests/test_tutorial_2.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,794 copying build/lib/tests/test_molcas_caspt2.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,796 copying build/lib/tests/test_example_tbp.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,797 copying build/lib/tests/test_orca_ccsdt.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,799 copying build/lib/tests/test_inparse.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,801 copying build/lib/tests/runtest.py -> build/bdist.linux-armv7l/wheel/tests 2024-07-11T19:49:38,803 creating build/bdist.linux-armv7l/wheel/molSimplify 2024-07-11T19:49:38,805 creating build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,806 copying build/lib/molSimplify/Data/ML_FSR_for_inter.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,808 copying build/lib/molSimplify/Data/coordinations.dict -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,809 copying build/lib/molSimplify/Data/sqp.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,811 copying build/lib/molSimplify/Data/tdhd.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,813 copying build/lib/molSimplify/Data/pbp.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,814 copying build/lib/molSimplify/Data/ML_bond_for_inter.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,816 copying build/lib/molSimplify/Data/sqap.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,818 copying build/lib/molSimplify/Data/ML_bond_for_intra2.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,819 copying build/lib/molSimplify/Data/spy.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,821 copying build/lib/molSimplify/Data/MLS_angle_for_inter.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,823 copying build/lib/molSimplify/Data/MLS_angle_for_oa.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,825 copying build/lib/molSimplify/Data/thd.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,826 copying build/lib/molSimplify/Data/MLS_angle_for_click.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,828 copying build/lib/molSimplify/Data/ML_bond_for_cat.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,830 copying build/lib/molSimplify/Data/tpr.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,831 copying build/lib/molSimplify/Data/bp1.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,833 copying build/lib/molSimplify/Data/ML_FSR_for_inter2.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,835 copying build/lib/molSimplify/Data/ML_bond_for_click.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,837 copying build/lib/molSimplify/Data/MLS_FSR_for_inter.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,838 copying build/lib/molSimplify/Data/oct.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,840 copying build/lib/molSimplify/Data/ML_bond_for_intra.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,841 copying build/lib/molSimplify/Data/no.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,843 copying build/lib/molSimplify/Data/tpl.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,845 copying build/lib/molSimplify/Data/MLS_angle_for_intra2.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,846 copying build/lib/molSimplify/Data/ML_bond_for_inter2.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,848 copying build/lib/molSimplify/Data/tbp.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,850 copying build/lib/molSimplify/Data/MLS_angle_for_inter2.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,851 copying build/lib/molSimplify/Data/MLS_FSR_for_inter2.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,853 copying build/lib/molSimplify/Data/ML_bond_for_oa.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,855 copying build/lib/molSimplify/Data/li.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,856 copying build/lib/molSimplify/Data/MLS_angle_for_intra.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,858 copying build/lib/molSimplify/Data/ML.dat -> build/bdist.linux-armv7l/wheel/molSimplify/Data 2024-07-11T19:49:38,860 creating build/bdist.linux-armv7l/wheel/molSimplify/Classes 2024-07-11T19:49:38,861 copying build/lib/molSimplify/Classes/mol2D.py -> build/bdist.linux-armv7l/wheel/molSimplify/Classes 2024-07-11T19:49:38,863 copying build/lib/molSimplify/Classes/mGUI.py -> build/bdist.linux-armv7l/wheel/molSimplify/Classes 2024-07-11T19:49:38,867 copying build/lib/molSimplify/Classes/dft_obs.py -> build/bdist.linux-armv7l/wheel/molSimplify/Classes 2024-07-11T19:49:38,869 copying build/lib/molSimplify/Classes/atom3D.py -> build/bdist.linux-armv7l/wheel/molSimplify/Classes 2024-07-11T19:49:38,871 copying build/lib/molSimplify/Classes/rundiag.py -> build/bdist.linux-armv7l/wheel/molSimplify/Classes 2024-07-11T19:49:38,873 copying build/lib/molSimplify/Classes/globalvars.py -> build/bdist.linux-armv7l/wheel/molSimplify/Classes 2024-07-11T19:49:38,876 copying build/lib/molSimplify/Classes/helpers.py -> build/bdist.linux-armv7l/wheel/molSimplify/Classes 2024-07-11T19:49:38,878 copying build/lib/molSimplify/Classes/ligand.py -> build/bdist.linux-armv7l/wheel/molSimplify/Classes 2024-07-11T19:49:38,883 copying build/lib/molSimplify/Classes/mol3D.py -> build/bdist.linux-armv7l/wheel/molSimplify/Classes 2024-07-11T19:49:38,890 copying build/lib/molSimplify/Classes/miniGUI.py -> build/bdist.linux-armv7l/wheel/molSimplify/Classes 2024-07-11T19:49:38,892 copying build/lib/molSimplify/Classes/protein3D.py -> build/bdist.linux-armv7l/wheel/molSimplify/Classes 2024-07-11T19:49:38,895 copying build/lib/molSimplify/Classes/monomer3D.py -> build/bdist.linux-armv7l/wheel/molSimplify/Classes 2024-07-11T19:49:38,897 copying build/lib/molSimplify/Classes/__init__.py -> build/bdist.linux-armv7l/wheel/molSimplify/Classes 2024-07-11T19:49:38,898 copying build/lib/molSimplify/Classes/partialcharges.py -> build/bdist.linux-armv7l/wheel/molSimplify/Classes 2024-07-11T19:49:38,900 copying build/lib/molSimplify/Classes/mWidgets.py -> build/bdist.linux-armv7l/wheel/molSimplify/Classes 2024-07-11T19:49:38,903 creating build/bdist.linux-armv7l/wheel/molSimplify/python_krr 2024-07-11T19:49:38,904 copying build/lib/molSimplify/python_krr/hat_X_mean_std.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_krr 2024-07-11T19:49:38,907 copying build/lib/molSimplify/python_krr/hat_feature_names.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_krr 2024-07-11T19:49:38,908 copying build/lib/molSimplify/python_krr/hat2_X_mean_std.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_krr 2024-07-11T19:49:38,910 copying build/lib/molSimplify/python_krr/hat_y_mean_std.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_krr 2024-07-11T19:49:38,912 copying build/lib/molSimplify/python_krr/hat2_y_mean_std.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_krr 2024-07-11T19:49:38,914 copying build/lib/molSimplify/python_krr/y_train_TS.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_krr 2024-07-11T19:49:38,916 copying build/lib/molSimplify/python_krr/X_train_TS.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_krr 2024-07-11T19:49:38,919 copying build/lib/molSimplify/python_krr/hat_krr_dual_coef.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_krr 2024-07-11T19:49:38,924 copying build/lib/molSimplify/python_krr/hat2_feature_names.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_krr 2024-07-11T19:49:38,926 copying build/lib/molSimplify/python_krr/__init__.py -> build/bdist.linux-armv7l/wheel/molSimplify/python_krr 2024-07-11T19:49:38,927 copying build/lib/molSimplify/python_krr/hat_krr_X_train.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_krr 2024-07-11T19:49:39,015 copying build/lib/molSimplify/python_krr/sklearn_models.py -> build/bdist.linux-armv7l/wheel/molSimplify/python_krr 2024-07-11T19:49:39,018 creating build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,019 copying build/lib/molSimplify/python_nn/hs_scale.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,021 copying build/lib/molSimplify/python_nn/ms_hs_w3.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,022 copying build/lib/molSimplify/python_nn/ms_split_w3.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,024 copying build/lib/molSimplify/python_nn/ms_split_b2.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,026 copying build/lib/molSimplify/python_nn/ls_scale.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,028 copying build/lib/molSimplify/python_nn/clf_analysis_tool.py -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,030 copying build/lib/molSimplify/python_nn/ms_slope_b1.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,031 copying build/lib/molSimplify/python_nn/ms_hs_w1.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,034 copying build/lib/molSimplify/python_nn/ms_split_w1.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,037 copying build/lib/molSimplify/python_nn/ms_ls_b2.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,038 copying build/lib/molSimplify/python_nn/ms_hs_b2.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,040 copying build/lib/molSimplify/python_nn/ms_hs_w2.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,043 copying build/lib/molSimplify/python_nn/ms_split_b3.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,045 copying build/lib/molSimplify/python_nn/ANN.py -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,047 copying build/lib/molSimplify/python_nn/ms_slope_w3.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,049 copying build/lib/molSimplify/python_nn/ms_ls_w3.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,050 copying build/lib/molSimplify/python_nn/slope_center.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,052 copying build/lib/molSimplify/python_nn/ms_ls_b3.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,054 copying build/lib/molSimplify/python_nn/slope_scale.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,055 copying build/lib/molSimplify/python_nn/tf_ANN.py -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,058 copying build/lib/molSimplify/python_nn/train_data.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,070 copying build/lib/molSimplify/python_nn/ms_slope_b3.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,072 copying build/lib/molSimplify/python_nn/ms_ls_w2.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,075 copying build/lib/molSimplify/python_nn/dictionary_toolbox.py -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,076 copying build/lib/molSimplify/python_nn/ls_center.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,078 copying build/lib/molSimplify/python_nn/ms_slope_w2.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,081 copying build/lib/molSimplify/python_nn/ms_split_w2.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,084 copying build/lib/molSimplify/python_nn/ms_ls_b1.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,086 copying build/lib/molSimplify/python_nn/ms_ls_w1.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,088 copying build/lib/molSimplify/python_nn/ms_hs_b3.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,090 copying build/lib/molSimplify/python_nn/ms_hs_b1.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,092 copying build/lib/molSimplify/python_nn/ms_slope_b2.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,094 copying build/lib/molSimplify/python_nn/split_scale.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,095 copying build/lib/molSimplify/python_nn/split_center.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,097 copying build/lib/molSimplify/python_nn/ms_slope_w1.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,099 copying build/lib/molSimplify/python_nn/__init__.py -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,100 copying build/lib/molSimplify/python_nn/ms_split_b1.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,102 copying build/lib/molSimplify/python_nn/ensemble_test.py -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,105 copying build/lib/molSimplify/python_nn/hs_center.csv -> build/bdist.linux-armv7l/wheel/molSimplify/python_nn 2024-07-11T19:49:39,107 creating build/bdist.linux-armv7l/wheel/molSimplify/ml 2024-07-11T19:49:39,107 copying build/lib/molSimplify/ml/layers.py -> build/bdist.linux-armv7l/wheel/molSimplify/ml 2024-07-11T19:49:39,109 copying build/lib/molSimplify/ml/kernels.py -> build/bdist.linux-armv7l/wheel/molSimplify/ml 2024-07-11T19:49:39,111 copying build/lib/molSimplify/ml/__init__.py -> build/bdist.linux-armv7l/wheel/molSimplify/ml 2024-07-11T19:49:39,113 creating build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,114 copying build/lib/molSimplify/Substrates/N2.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,116 copying build/lib/molSimplify/Substrates/benzene.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,117 copying build/lib/molSimplify/Substrates/formicacid.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,119 copying build/lib/molSimplify/Substrates/estrogen.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,121 copying build/lib/molSimplify/Substrates/bromobenzene.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,123 copying build/lib/molSimplify/Substrates/acetylene.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,125 copying build/lib/molSimplify/Substrates/biphenyl.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,126 copying build/lib/molSimplify/Substrates/methane.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,128 copying build/lib/molSimplify/Substrates/DHA.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,130 copying build/lib/molSimplify/Substrates/fluorene.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,132 copying build/lib/molSimplify/Substrates/xanthene.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,133 copying build/lib/molSimplify/Substrates/methylazide.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,135 copying build/lib/molSimplify/Substrates/benzene.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,137 copying build/lib/molSimplify/Substrates/trunc.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,139 copying build/lib/molSimplify/Substrates/N-quinolinylbutyramidate.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,141 copying build/lib/molSimplify/Substrates/formaldehyde.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,142 copying build/lib/molSimplify/Substrates/substrates.dict -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,144 copying build/lib/molSimplify/Substrates/iodobenzene.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,146 copying build/lib/molSimplify/Substrates/acetaldehyde.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,147 copying build/lib/molSimplify/Substrates/propylene.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,149 copying build/lib/molSimplify/Substrates/tert-butane.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,150 copying build/lib/molSimplify/Substrates/ethane.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,152 copying build/lib/molSimplify/Substrates/propyne.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,154 copying build/lib/molSimplify/Substrates/propane.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,155 copying build/lib/molSimplify/Substrates/toluene.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,157 copying build/lib/molSimplify/Substrates/ethylene.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,159 copying build/lib/molSimplify/Substrates/new.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,160 copying build/lib/molSimplify/Substrates/cumene.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,162 copying build/lib/molSimplify/Substrates/BCM_opt.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,163 copying build/lib/molSimplify/Substrates/methanol.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,165 copying build/lib/molSimplify/Substrates/1-4-dimethyl-1-2-3-triazole.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,167 copying build/lib/molSimplify/Substrates/diphenylmethane.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,168 copying build/lib/molSimplify/Substrates/cyclohexene.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Substrates 2024-07-11T19:49:39,171 creating build/bdist.linux-armv7l/wheel/molSimplify/tf_nn 2024-07-11T19:49:39,172 creating build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/split 2024-07-11T19:49:39,173 copying build/lib/molSimplify/tf_nn/split/train_names.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/split 2024-07-11T19:49:39,177 copying build/lib/molSimplify/tf_nn/split/split_model.json -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/split 2024-07-11T19:49:39,179 copying build/lib/molSimplify/tf_nn/split/split_vars.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/split 2024-07-11T19:49:39,180 copying build/lib/molSimplify/tf_nn/split/split_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/split 2024-07-11T19:49:39,183 copying build/lib/molSimplify/tf_nn/split/split_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/split 2024-07-11T19:49:39,213 copying build/lib/molSimplify/tf_nn/split/split_model.h5 -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/split 2024-07-11T19:49:39,225 creating build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/sc_static_clf 2024-07-11T19:49:39,226 copying build/lib/molSimplify/tf_nn/sc_static_clf/sc_static_clf_model.h5 -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/sc_static_clf 2024-07-11T19:49:39,275 copying build/lib/molSimplify/tf_nn/sc_static_clf/sc_static_clf_train_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/sc_static_clf 2024-07-11T19:49:39,277 copying build/lib/molSimplify/tf_nn/sc_static_clf/sc_static_clf_vars.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/sc_static_clf 2024-07-11T19:49:39,279 copying build/lib/molSimplify/tf_nn/sc_static_clf/sc_static_clf_train_name.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/sc_static_clf 2024-07-11T19:49:39,282 copying build/lib/molSimplify/tf_nn/sc_static_clf/sc_static_clf_train_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/sc_static_clf 2024-07-11T19:49:39,304 creating build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,305 copying build/lib/molSimplify/tf_nn/oxocatalysis/hat_train_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,324 copying build/lib/molSimplify/tf_nn/oxocatalysis/hat_vars.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,326 copying build/lib/molSimplify/tf_nn/oxocatalysis/oxo_test_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,328 copying build/lib/molSimplify/tf_nn/oxocatalysis/oxo_val_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,330 copying build/lib/molSimplify/tf_nn/oxocatalysis/oxo_train_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,350 copying build/lib/molSimplify/tf_nn/oxocatalysis/hat_train_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,352 copying build/lib/molSimplify/tf_nn/oxocatalysis/hat_test_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,355 copying build/lib/molSimplify/tf_nn/oxocatalysis/hat_val_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,359 copying build/lib/molSimplify/tf_nn/oxocatalysis/oxo_test_names.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,361 copying build/lib/molSimplify/tf_nn/oxocatalysis/hat_test_names.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,364 copying build/lib/molSimplify/tf_nn/oxocatalysis/oxo_model.h5 -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,379 copying build/lib/molSimplify/tf_nn/oxocatalysis/oxo_val_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,384 copying build/lib/molSimplify/tf_nn/oxocatalysis/hat_val_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,386 copying build/lib/molSimplify/tf_nn/oxocatalysis/hat_model.json -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,388 copying build/lib/molSimplify/tf_nn/oxocatalysis/oxo_train_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,390 copying build/lib/molSimplify/tf_nn/oxocatalysis/oxo_vars.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,393 copying build/lib/molSimplify/tf_nn/oxocatalysis/hat_model.h5 -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,408 copying build/lib/molSimplify/tf_nn/oxocatalysis/oxo_model.json -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,409 copying build/lib/molSimplify/tf_nn/oxocatalysis/oxo_test_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,419 copying build/lib/molSimplify/tf_nn/oxocatalysis/hat_test_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,427 copying build/lib/molSimplify/tf_nn/oxocatalysis/hat_train_names.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,430 copying build/lib/molSimplify/tf_nn/oxocatalysis/oxo_train_names.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxocatalysis 2024-07-11T19:49:39,435 creating build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,436 copying build/lib/molSimplify/tf_nn/rescaling_data/homo_empty_var_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,438 copying build/lib/molSimplify/tf_nn/rescaling_data/oxo20_var_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,440 copying build/lib/molSimplify/tf_nn/rescaling_data/homo_var_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,441 copying build/lib/molSimplify/tf_nn/rescaling_data/oxo20_mean_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,443 copying build/lib/molSimplify/tf_nn/rescaling_data/ls_iii_mean_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,445 copying build/lib/molSimplify/tf_nn/rescaling_data/oxo_mean_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,447 copying build/lib/molSimplify/tf_nn/rescaling_data/geo_static_clf_var_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,448 copying build/lib/molSimplify/tf_nn/rescaling_data/hat_mean_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,450 copying build/lib/molSimplify/tf_nn/rescaling_data/hs_ii_mean_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,451 copying build/lib/molSimplify/tf_nn/rescaling_data/hat_var_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,453 copying build/lib/molSimplify/tf_nn/rescaling_data/ls_iii_var_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,455 copying build/lib/molSimplify/tf_nn/rescaling_data/oxo_mean_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,457 copying build/lib/molSimplify/tf_nn/rescaling_data/geo_static_clf_mean_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,458 copying build/lib/molSimplify/tf_nn/rescaling_data/ls_iii_mean_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,460 copying build/lib/molSimplify/tf_nn/rescaling_data/hat_var_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,462 copying build/lib/molSimplify/tf_nn/rescaling_data/sc_static_clf_mean_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,463 copying build/lib/molSimplify/tf_nn/rescaling_data/hs_ii_var_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,465 copying build/lib/molSimplify/tf_nn/rescaling_data/gap_mean_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,467 copying build/lib/molSimplify/tf_nn/rescaling_data/oxo_var_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,471 copying build/lib/molSimplify/tf_nn/rescaling_data/hs_ii_var_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,473 copying build/lib/molSimplify/tf_nn/rescaling_data/split_mean_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,474 copying build/lib/molSimplify/tf_nn/rescaling_data/homo_empty_var_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,476 copying build/lib/molSimplify/tf_nn/rescaling_data/oxo20_mean_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,478 copying build/lib/molSimplify/tf_nn/rescaling_data/hs_iii_mean_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,480 copying build/lib/molSimplify/tf_nn/rescaling_data/ls_ii_var_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,481 copying build/lib/molSimplify/tf_nn/rescaling_data/sc_static_clf_var_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,483 copying build/lib/molSimplify/tf_nn/rescaling_data/homo_empty_mean_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,485 copying build/lib/molSimplify/tf_nn/rescaling_data/homo_var_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,487 copying build/lib/molSimplify/tf_nn/rescaling_data/gap_mean_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,488 copying build/lib/molSimplify/tf_nn/rescaling_data/gap_var_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,490 copying build/lib/molSimplify/tf_nn/rescaling_data/homo_mean_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,492 copying build/lib/molSimplify/tf_nn/rescaling_data/homo_empty_mean_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,494 copying build/lib/molSimplify/tf_nn/rescaling_data/ls_ii_mean_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,496 copying build/lib/molSimplify/tf_nn/rescaling_data/split_mean_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,497 copying build/lib/molSimplify/tf_nn/rescaling_data/sc_static_clf_var_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,499 copying build/lib/molSimplify/tf_nn/rescaling_data/hat_mean_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,501 copying build/lib/molSimplify/tf_nn/rescaling_data/ls_ii_var_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,503 copying build/lib/molSimplify/tf_nn/rescaling_data/homo_mean_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,504 copying build/lib/molSimplify/tf_nn/rescaling_data/split_var_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,506 copying build/lib/molSimplify/tf_nn/rescaling_data/geo_static_clf_mean_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,508 copying build/lib/molSimplify/tf_nn/rescaling_data/oxo20_var_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,509 copying build/lib/molSimplify/tf_nn/rescaling_data/hs_ii_mean_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,511 copying build/lib/molSimplify/tf_nn/rescaling_data/oxo_var_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,513 copying build/lib/molSimplify/tf_nn/rescaling_data/hs_iii_mean_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,515 copying build/lib/molSimplify/tf_nn/rescaling_data/gap_var_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,517 copying build/lib/molSimplify/tf_nn/rescaling_data/geo_static_clf_var_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,519 copying build/lib/molSimplify/tf_nn/rescaling_data/ls_iii_var_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,520 copying build/lib/molSimplify/tf_nn/rescaling_data/ls_ii_mean_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,522 copying build/lib/molSimplify/tf_nn/rescaling_data/split_var_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,524 copying build/lib/molSimplify/tf_nn/rescaling_data/hs_iii_var_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,526 copying build/lib/molSimplify/tf_nn/rescaling_data/hs_iii_var_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,527 copying build/lib/molSimplify/tf_nn/rescaling_data/sc_static_clf_mean_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/rescaling_data 2024-07-11T19:49:39,530 creating build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,531 copying build/lib/molSimplify/tf_nn/geos/ls_iii_bl_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,548 copying build/lib/molSimplify/tf_nn/geos/ls_iii_model.json -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,550 copying build/lib/molSimplify/tf_nn/geos/hs_iii_vars.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,552 copying build/lib/molSimplify/tf_nn/geos/hs_iii_model.h5 -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,561 copying build/lib/molSimplify/tf_nn/geos/ls_iii_model.h5 -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,569 copying build/lib/molSimplify/tf_nn/geos/ls_iii_vars.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,571 copying build/lib/molSimplify/tf_nn/geos/hs_ii_model.json -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,573 copying build/lib/molSimplify/tf_nn/geos/hs_iii_model.json -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,575 copying build/lib/molSimplify/tf_nn/geos/ls_ii_model.h5 -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,583 copying build/lib/molSimplify/tf_nn/geos/ls_iii_bl_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,586 copying build/lib/molSimplify/tf_nn/geos/hs_iii_bl_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,611 copying build/lib/molSimplify/tf_nn/geos/hs_ii_bl_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,614 copying build/lib/molSimplify/tf_nn/geos/hs_iii_bl_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,618 copying build/lib/molSimplify/tf_nn/geos/hs_ii_bl_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,642 copying build/lib/molSimplify/tf_nn/geos/hs_ii_model.h5 -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,653 copying build/lib/molSimplify/tf_nn/geos/ls_ii_model.json -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,655 copying build/lib/molSimplify/tf_nn/geos/ls_ii_vars.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,657 copying build/lib/molSimplify/tf_nn/geos/ls_ii_bl_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,673 copying build/lib/molSimplify/tf_nn/geos/hs_ii_vars.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,675 copying build/lib/molSimplify/tf_nn/geos/ls_ii_bl_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geos 2024-07-11T19:49:39,679 creating build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,680 copying build/lib/molSimplify/tf_nn/homolumo/gap_test_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,685 copying build/lib/molSimplify/tf_nn/homolumo/gap_test_names.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,687 copying build/lib/molSimplify/tf_nn/homolumo/homo_test_names.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,689 copying build/lib/molSimplify/tf_nn/homolumo/gap_train_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,702 copying build/lib/molSimplify/tf_nn/homolumo/homo_test_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,704 copying build/lib/molSimplify/tf_nn/homolumo/gap_train_names.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,706 copying build/lib/molSimplify/tf_nn/homolumo/gap_model.h5 -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,721 copying build/lib/molSimplify/tf_nn/homolumo/homo_vars.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,723 copying build/lib/molSimplify/tf_nn/homolumo/gap_test_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,725 copying build/lib/molSimplify/tf_nn/homolumo/gap_vars.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,727 copying build/lib/molSimplify/tf_nn/homolumo/homo_test_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,731 copying build/lib/molSimplify/tf_nn/homolumo/gap_train_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,734 copying build/lib/molSimplify/tf_nn/homolumo/homo_model.json -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,736 copying build/lib/molSimplify/tf_nn/homolumo/homo_model.h5 -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,764 copying build/lib/molSimplify/tf_nn/homolumo/homo_train_names.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,767 copying build/lib/molSimplify/tf_nn/homolumo/homo_train_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,779 copying build/lib/molSimplify/tf_nn/homolumo/homo_train_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,781 copying build/lib/molSimplify/tf_nn/homolumo/gap_model.json -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/homolumo 2024-07-11T19:49:39,783 creating build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geo_static_clf 2024-07-11T19:49:39,784 copying build/lib/molSimplify/tf_nn/geo_static_clf/geo_static_clf_train_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geo_static_clf 2024-07-11T19:49:39,787 copying build/lib/molSimplify/tf_nn/geo_static_clf/geo_static_clf_vars.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geo_static_clf 2024-07-11T19:49:39,789 copying build/lib/molSimplify/tf_nn/geo_static_clf/geo_static_clf_train_name.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geo_static_clf 2024-07-11T19:49:39,792 copying build/lib/molSimplify/tf_nn/geo_static_clf/geo_static_clf_train_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geo_static_clf 2024-07-11T19:49:39,835 copying build/lib/molSimplify/tf_nn/geo_static_clf/geo_static_clf_model.h5 -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/geo_static_clf 2024-07-11T19:49:39,856 creating build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,857 copying build/lib/molSimplify/tf_nn/oxoandhomo/oxo20_val_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,861 copying build/lib/molSimplify/tf_nn/oxoandhomo/homo_empty_test_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,863 copying build/lib/molSimplify/tf_nn/oxoandhomo/oxo20_train_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,866 copying build/lib/molSimplify/tf_nn/oxoandhomo/oxo20_val_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,869 copying build/lib/molSimplify/tf_nn/oxoandhomo/homo_empty_val_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,874 copying build/lib/molSimplify/tf_nn/oxoandhomo/oxo20_info.json -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,877 copying build/lib/molSimplify/tf_nn/oxoandhomo/homo_empty_train_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,880 copying build/lib/molSimplify/tf_nn/oxoandhomo/oxo20_vars.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,882 copying build/lib/molSimplify/tf_nn/oxoandhomo/oxo20_val_names.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,885 copying build/lib/molSimplify/tf_nn/oxoandhomo/homo_empty_val_names.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,888 copying build/lib/molSimplify/tf_nn/oxoandhomo/oxo20_test_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,890 copying build/lib/molSimplify/tf_nn/oxoandhomo/homo_empty_vars.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,892 copying build/lib/molSimplify/tf_nn/oxoandhomo/homo_empty_val_y.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,894 copying build/lib/molSimplify/tf_nn/oxoandhomo/oxo20_model.h5 -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,921 copying build/lib/molSimplify/tf_nn/oxoandhomo/homo_empty_model.json -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,923 copying build/lib/molSimplify/tf_nn/oxoandhomo/oxo20_test_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,928 copying build/lib/molSimplify/tf_nn/oxoandhomo/homo_empty_model.h5 -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,942 copying build/lib/molSimplify/tf_nn/oxoandhomo/homo_empty_train_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,953 copying build/lib/molSimplify/tf_nn/oxoandhomo/oxo20_model.json -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,955 copying build/lib/molSimplify/tf_nn/oxoandhomo/oxo20_train_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,966 copying build/lib/molSimplify/tf_nn/oxoandhomo/homo_empty_test_x.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,970 copying build/lib/molSimplify/tf_nn/oxoandhomo/oxo20_test_names.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,972 copying build/lib/molSimplify/tf_nn/oxoandhomo/homo_empty_info.json -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,974 copying build/lib/molSimplify/tf_nn/oxoandhomo/homo_empty_train_names.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,977 copying build/lib/molSimplify/tf_nn/oxoandhomo/homo_empty_test_names.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,979 copying build/lib/molSimplify/tf_nn/oxoandhomo/oxo20_train_names.csv -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn/oxoandhomo 2024-07-11T19:49:39,981 copying build/lib/molSimplify/tf_nn/__init__.py -> build/bdist.linux-armv7l/wheel/molSimplify/tf_nn 2024-07-11T19:49:39,983 copying build/lib/molSimplify/__main__.py -> build/bdist.linux-armv7l/wheel/molSimplify 2024-07-11T19:49:39,986 creating build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:39,987 copying build/lib/molSimplify/Informatics/autocorrelation.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:39,991 creating build/bdist.linux-armv7l/wheel/molSimplify/Informatics/HFXsensitivity 2024-07-11T19:49:39,992 copying build/lib/molSimplify/Informatics/HFXsensitivity/measure_HFX_stable.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics/HFXsensitivity 2024-07-11T19:49:39,995 copying build/lib/molSimplify/Informatics/HFXsensitivity/measure_HFX_sensitivity_oxo_hat_reb_rel.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics/HFXsensitivity 2024-07-11T19:49:39,997 copying build/lib/molSimplify/Informatics/HFXsensitivity/__init__.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics/HFXsensitivity 2024-07-11T19:49:39,999 copying build/lib/molSimplify/Informatics/lacRACAssemble.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:40,003 copying build/lib/molSimplify/Informatics/geometrics.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:40,005 copying build/lib/molSimplify/Informatics/misc_descriptors.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:40,008 copying build/lib/molSimplify/Informatics/graph_racs.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:40,010 copying build/lib/molSimplify/Informatics/clean_autocorrelation.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:40,013 copying build/lib/molSimplify/Informatics/Mol2Parser.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:40,015 copying build/lib/molSimplify/Informatics/graph_analyze.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:40,017 copying build/lib/molSimplify/Informatics/RACassemble.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:40,020 copying build/lib/molSimplify/Informatics/decoration_manager.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:40,022 copying build/lib/molSimplify/Informatics/organic_fingerprints.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:40,024 creating build/bdist.linux-armv7l/wheel/molSimplify/Informatics/protein 2024-07-11T19:49:40,025 copying build/lib/molSimplify/Informatics/protein/pymol_add_hs.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics/protein 2024-07-11T19:49:40,027 copying build/lib/molSimplify/Informatics/protein/activesite.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics/protein 2024-07-11T19:49:40,029 copying build/lib/molSimplify/Informatics/rac155_geo.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:40,031 copying build/lib/molSimplify/Informatics/lacRACAssemble_bisdithiolenes.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:40,034 creating build/bdist.linux-armv7l/wheel/molSimplify/Informatics/active_learning 2024-07-11T19:49:40,034 copying build/lib/molSimplify/Informatics/active_learning/expected_improvement.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics/active_learning 2024-07-11T19:49:40,037 copying build/lib/molSimplify/Informatics/active_learning/__init__.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics/active_learning 2024-07-11T19:49:40,039 creating build/bdist.linux-armv7l/wheel/molSimplify/Informatics/MOF 2024-07-11T19:49:40,040 copying build/lib/molSimplify/Informatics/MOF/fragment_MOFs_for_pormake.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics/MOF 2024-07-11T19:49:40,043 copying build/lib/molSimplify/Informatics/MOF/Linker_rotation.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics/MOF 2024-07-11T19:49:40,045 copying build/lib/molSimplify/Informatics/MOF/MOF_descriptors_alternate_functional.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics/MOF 2024-07-11T19:49:40,048 copying build/lib/molSimplify/Informatics/MOF/cluster_extraction.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics/MOF 2024-07-11T19:49:40,051 copying build/lib/molSimplify/Informatics/MOF/MOF_descriptors.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics/MOF 2024-07-11T19:49:40,054 copying build/lib/molSimplify/Informatics/MOF/atomic.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics/MOF 2024-07-11T19:49:40,056 copying build/lib/molSimplify/Informatics/MOF/PBC_functions.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics/MOF 2024-07-11T19:49:40,060 creating build/bdist.linux-armv7l/wheel/molSimplify/Informatics/MOF/monofunctionalized_BDC 2024-07-11T19:49:40,061 copying build/lib/molSimplify/Informatics/MOF/monofunctionalized_BDC/index_information.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics/MOF/monofunctionalized_BDC 2024-07-11T19:49:40,063 copying build/lib/molSimplify/Informatics/MOF/__init__.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics/MOF 2024-07-11T19:49:40,064 copying build/lib/molSimplify/Informatics/MOF/MOF_functionalizer.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics/MOF 2024-07-11T19:49:40,069 copying build/lib/molSimplify/Informatics/coulomb_analyze.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:40,070 copying build/lib/molSimplify/Informatics/geo_analyze.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:40,072 copying build/lib/molSimplify/Informatics/jupyter_vis.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:40,074 copying build/lib/molSimplify/Informatics/__init__.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:40,076 copying build/lib/molSimplify/Informatics/partialcharges.py -> build/bdist.linux-armv7l/wheel/molSimplify/Informatics 2024-07-11T19:49:40,078 creating build/bdist.linux-armv7l/wheel/molSimplify/Bind 2024-07-11T19:49:40,079 copying build/lib/molSimplify/Bind/bind.dict -> build/bdist.linux-armv7l/wheel/molSimplify/Bind 2024-07-11T19:49:40,082 creating build/bdist.linux-armv7l/wheel/molSimplify/Cores 2024-07-11T19:49:40,083 copying build/lib/molSimplify/Cores/cores.dict -> build/bdist.linux-armv7l/wheel/molSimplify/Cores 2024-07-11T19:49:40,085 creating build/bdist.linux-armv7l/wheel/molSimplify/icons 2024-07-11T19:49:40,086 copying build/lib/molSimplify/icons/petachem.png -> build/bdist.linux-armv7l/wheel/molSimplify/icons 2024-07-11T19:49:40,089 copying build/lib/molSimplify/icons/logo.png -> build/bdist.linux-armv7l/wheel/molSimplify/icons 2024-07-11T19:49:40,093 copying build/lib/molSimplify/icons/icon.png -> build/bdist.linux-armv7l/wheel/molSimplify/icons 2024-07-11T19:49:40,111 copying build/lib/molSimplify/icons/sge.png -> build/bdist.linux-armv7l/wheel/molSimplify/icons 2024-07-11T19:49:40,113 copying build/lib/molSimplify/icons/slurm.png -> build/bdist.linux-armv7l/wheel/molSimplify/icons 2024-07-11T19:49:40,115 copying build/lib/molSimplify/icons/logo_old.png -> build/bdist.linux-armv7l/wheel/molSimplify/icons 2024-07-11T19:49:40,118 copying build/lib/molSimplify/icons/chemdb.png -> build/bdist.linux-armv7l/wheel/molSimplify/icons 2024-07-11T19:49:40,120 copying build/lib/molSimplify/icons/petachem_full.png -> build/bdist.linux-armv7l/wheel/molSimplify/icons 2024-07-11T19:49:40,123 copying build/lib/molSimplify/icons/wft1.png -> build/bdist.linux-armv7l/wheel/molSimplify/icons 2024-07-11T19:49:40,127 copying build/lib/molSimplify/icons/pythonlogo.png -> build/bdist.linux-armv7l/wheel/molSimplify/icons 2024-07-11T19:49:40,134 copying build/lib/molSimplify/icons/wft3.png -> build/bdist.linux-armv7l/wheel/molSimplify/icons 2024-07-11T19:49:40,139 copying build/lib/molSimplify/icons/sge copy.png -> build/bdist.linux-armv7l/wheel/molSimplify/icons 2024-07-11T19:49:40,141 copying build/lib/molSimplify/icons/wft2.png -> build/bdist.linux-armv7l/wheel/molSimplify/icons 2024-07-11T19:49:40,145 copying build/lib/molSimplify/icons/hjklogo.png -> build/bdist.linux-armv7l/wheel/molSimplify/icons 2024-07-11T19:49:40,147 copying build/lib/molSimplify/icons/petachem2.png -> build/bdist.linux-armv7l/wheel/molSimplify/icons 2024-07-11T19:49:40,156 creating build/bdist.linux-armv7l/wheel/molSimplify/utils 2024-07-11T19:49:40,157 copying build/lib/molSimplify/utils/tensorflow.py -> build/bdist.linux-armv7l/wheel/molSimplify/utils 2024-07-11T19:49:40,158 copying build/lib/molSimplify/utils/timer.py -> build/bdist.linux-armv7l/wheel/molSimplify/utils 2024-07-11T19:49:40,160 copying build/lib/molSimplify/utils/metaclasses.py -> build/bdist.linux-armv7l/wheel/molSimplify/utils 2024-07-11T19:49:40,162 copying build/lib/molSimplify/utils/decorators.py -> build/bdist.linux-armv7l/wheel/molSimplify/utils 2024-07-11T19:49:40,164 copying build/lib/molSimplify/utils/__init__.py -> build/bdist.linux-armv7l/wheel/molSimplify/utils 2024-07-11T19:49:40,166 creating build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,167 copying build/lib/molSimplify/Scripts/chains.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,169 copying build/lib/molSimplify/Scripts/addtodb.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,171 copying build/lib/molSimplify/Scripts/namegen.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,173 copying build/lib/molSimplify/Scripts/nn_prep.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,175 copying build/lib/molSimplify/Scripts/io.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,179 copying build/lib/molSimplify/Scripts/postproc.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,181 copying build/lib/molSimplify/Scripts/jobgen.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,183 copying build/lib/molSimplify/Scripts/generator.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,185 copying build/lib/molSimplify/Scripts/postparse.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,188 copying build/lib/molSimplify/Scripts/inparse.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,191 copying build/lib/molSimplify/Scripts/tsgen.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,193 copying build/lib/molSimplify/Scripts/molSimplify_io.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,195 copying build/lib/molSimplify/Scripts/tf_nn_prep.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,197 copying build/lib/molSimplify/Scripts/isomers.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,200 copying build/lib/molSimplify/Scripts/krr_prep.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,204 copying build/lib/molSimplify/Scripts/rmsd.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,206 copying build/lib/molSimplify/Scripts/distgeom.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,209 copying build/lib/molSimplify/Scripts/qcgen.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,213 copying build/lib/molSimplify/Scripts/convert_2to3.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,217 copying build/lib/molSimplify/Scripts/cellbuilder_tools.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,220 copying build/lib/molSimplify/Scripts/periodic_QE.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,222 copying build/lib/molSimplify/Scripts/findcorrelations.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,224 copying build/lib/molSimplify/Scripts/uq_calibration.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,226 copying build/lib/molSimplify/Scripts/structgen.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,233 copying build/lib/molSimplify/Scripts/grabguivars.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,239 copying build/lib/molSimplify/Scripts/oct_check_mols.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,245 copying build/lib/molSimplify/Scripts/dbinteract.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,249 copying build/lib/molSimplify/Scripts/geometry.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,252 copying build/lib/molSimplify/Scripts/postmold.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,254 copying build/lib/molSimplify/Scripts/cellbuilder.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,257 copying build/lib/molSimplify/Scripts/__init__.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,259 copying build/lib/molSimplify/Scripts/rungen.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,261 copying build/lib/molSimplify/Scripts/postmwfn.py -> build/bdist.linux-armv7l/wheel/molSimplify/Scripts 2024-07-11T19:49:40,268 creating build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,268 copying build/lib/molSimplify/Ligands/phenacac.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,270 copying build/lib/molSimplify/Ligands/histidine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,272 copying build/lib/molSimplify/Ligands/benzene.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,274 copying build/lib/molSimplify/Ligands/thiocyanate.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,276 copying build/lib/molSimplify/Ligands/phendione.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,278 copying build/lib/molSimplify/Ligands/ethylamine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,279 copying build/lib/molSimplify/Ligands/salphen.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,281 copying build/lib/molSimplify/Ligands/bihydrooxazole.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,282 copying build/lib/molSimplify/Ligands/helium.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,284 copying build/lib/molSimplify/Ligands/hs-.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,286 copying build/lib/molSimplify/Ligands/hmpa.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,288 copying build/lib/molSimplify/Ligands/thiane.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,289 copying build/lib/molSimplify/Ligands/dpmu.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,291 copying build/lib/molSimplify/Ligands/hydrocyanide.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,293 copying build/lib/molSimplify/Ligands/o-pyridylbenzene.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,294 copying build/lib/molSimplify/Ligands/benzene_pi.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,296 copying build/lib/molSimplify/Ligands/oxalate.smi -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,297 copying build/lib/molSimplify/Ligands/nitroso.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,299 copying build/lib/molSimplify/Ligands/diazole.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,300 copying build/lib/molSimplify/Ligands/phenylbenzoxazole.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,302 copying build/lib/molSimplify/Ligands/bihydrodiazole.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,304 copying build/lib/molSimplify/Ligands/co2.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,305 copying build/lib/molSimplify/Ligands/uthiolme2.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,307 copying build/lib/molSimplify/Ligands/cysteine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,309 copying build/lib/molSimplify/Ligands/porphyrin.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,311 copying build/lib/molSimplify/Ligands/o2.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,312 copying build/lib/molSimplify/Ligands/serine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,314 copying build/lib/molSimplify/Ligands/bithiazole.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,316 copying build/lib/molSimplify/Ligands/propylene.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,318 copying build/lib/molSimplify/Ligands/cs.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,319 copying build/lib/molSimplify/Ligands/nch.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,321 copying build/lib/molSimplify/Ligands/valine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,323 copying build/lib/molSimplify/Ligands/amine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,325 copying build/lib/molSimplify/Ligands/phen.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,326 copying build/lib/molSimplify/Ligands/cyclen.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,328 copying build/lib/molSimplify/Ligands/bihydrodiazine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,330 copying build/lib/molSimplify/Ligands/nethanolamine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,331 copying build/lib/molSimplify/Ligands/mebipy.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,333 copying build/lib/molSimplify/Ligands/methylisocy.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,335 copying build/lib/molSimplify/Ligands/phenylenediamine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,336 copying build/lib/molSimplify/Ligands/glutamine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,338 copying build/lib/molSimplify/Ligands/hydride.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,340 copying build/lib/molSimplify/Ligands/acac.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,341 copying build/lib/molSimplify/Ligands/dmap.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,343 copying build/lib/molSimplify/Ligands/bioxazole.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,344 copying build/lib/molSimplify/Ligands/acetate.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,346 copying build/lib/molSimplify/Ligands/ethanolamine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,348 copying build/lib/molSimplify/Ligands/hydroxyl.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,349 copying build/lib/molSimplify/Ligands/ammonia.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,351 copying build/lib/molSimplify/Ligands/sulfacidbipy.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,352 copying build/lib/molSimplify/Ligands/x.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,354 copying build/lib/molSimplify/Ligands/oethanolamine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,356 copying build/lib/molSimplify/Ligands/azide.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,357 copying build/lib/molSimplify/Ligands/PCy3.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,359 copying build/lib/molSimplify/Ligands/phosphorustrifluoride.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,361 copying build/lib/molSimplify/Ligands/cat.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,362 copying build/lib/molSimplify/Ligands/bisnapthyridylpyridine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,364 copying build/lib/molSimplify/Ligands/carboxyl.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,366 copying build/lib/molSimplify/Ligands/acetonitrile.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,368 copying build/lib/molSimplify/Ligands/acacen.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,369 copying build/lib/molSimplify/Ligands/arginine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,371 copying build/lib/molSimplify/Ligands/pme3o.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,373 copying build/lib/molSimplify/Ligands/NMe2_-1.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,374 copying build/lib/molSimplify/Ligands/threonine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,376 copying build/lib/molSimplify/Ligands/phenalalanine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,378 copying build/lib/molSimplify/Ligands/ethanethiol.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,380 copying build/lib/molSimplify/Ligands/imidazole.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,381 copying build/lib/molSimplify/Ligands/diazine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,383 copying build/lib/molSimplify/Ligands/nco-.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,385 copying build/lib/molSimplify/Ligands/benzylisocy.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,386 copying build/lib/molSimplify/Ligands/isothiocyanate.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,388 copying build/lib/molSimplify/Ligands/ligands.dict -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,390 copying build/lib/molSimplify/Ligands/Antipyrine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,392 copying build/lib/molSimplify/Ligands/propdiol.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,393 copying build/lib/molSimplify/Ligands/Propyphenazone.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,395 copying build/lib/molSimplify/Ligands/dppe.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,397 copying build/lib/molSimplify/Ligands/pyrimidone.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,398 copying build/lib/molSimplify/Ligands/methylpyridine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,400 copying build/lib/molSimplify/Ligands/proline.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,402 copying build/lib/molSimplify/Ligands/salen.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,403 copying build/lib/molSimplify/Ligands/water.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,405 copying build/lib/molSimplify/Ligands/12crown4.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,407 copying build/lib/molSimplify/Ligands/fluoride.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,408 copying build/lib/molSimplify/Ligands/ethbipy.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,410 copying build/lib/molSimplify/Ligands/pph3o.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,412 copying build/lib/molSimplify/Ligands/bidiazole.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,413 copying build/lib/molSimplify/Ligands/alphabetizer.py -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,415 copying build/lib/molSimplify/Ligands/bihydrooxazine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,416 copying build/lib/molSimplify/Ligands/alanine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,418 copying build/lib/molSimplify/Ligands/tbutylthiol.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,419 copying build/lib/molSimplify/Ligands/nitrite.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,421 copying build/lib/molSimplify/Ligands/n2.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,423 copying build/lib/molSimplify/Ligands/chloropyridine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,425 copying build/lib/molSimplify/Ligands/hydroisocyanide.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,426 copying build/lib/molSimplify/Ligands/noxygen.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,428 copying build/lib/molSimplify/Ligands/methylazide.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,429 copying build/lib/molSimplify/Ligands/aspartic_acid.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,431 copying build/lib/molSimplify/Ligands/cyanate.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,432 copying build/lib/molSimplify/Ligands/terpy.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,434 copying build/lib/molSimplify/Ligands/phosphine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,436 copying build/lib/molSimplify/Ligands/bipyrimidine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,437 copying build/lib/molSimplify/Ligands/thiopyridine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,439 copying build/lib/molSimplify/Ligands/imidazolidinone.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,441 copying build/lib/molSimplify/Ligands/methionine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,442 copying build/lib/molSimplify/Ligands/thiol.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,444 copying build/lib/molSimplify/Ligands/nitro.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,445 copying build/lib/molSimplify/Ligands/N-quinolinylbutyramidate.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,447 copying build/lib/molSimplify/Ligands/oxygen.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,448 copying build/lib/molSimplify/Ligands/iodide.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,450 copying build/lib/molSimplify/Ligands/caprolactone.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,452 copying build/lib/molSimplify/Ligands/cyanopyridine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,453 copying build/lib/molSimplify/Ligands/ethylesteracac.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,455 copying build/lib/molSimplify/Ligands/dmi.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,457 copying build/lib/molSimplify/Ligands/mebim_pz.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,458 copying build/lib/molSimplify/Ligands/formamidate.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,460 copying build/lib/molSimplify/Ligands/tpp.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,462 copying build/lib/molSimplify/Ligands/hydrogensulfide.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,463 copying build/lib/molSimplify/Ligands/tbuphisocy.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,465 copying build/lib/molSimplify/Ligands/iodobenzene.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,467 copying build/lib/molSimplify/Ligands/bihydrothiazole.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,468 copying build/lib/molSimplify/Ligands/asparagine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,470 copying build/lib/molSimplify/Ligands/ethylene.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,472 copying build/lib/molSimplify/Ligands/hydrodiazine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,473 copying build/lib/molSimplify/Ligands/dicyanamide.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,475 copying build/lib/molSimplify/Ligands/hydrooxazine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,477 copying build/lib/molSimplify/Ligands/h2s.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,478 copying build/lib/molSimplify/Ligands/phenphen.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,480 copying build/lib/molSimplify/Ligands/isoleucine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,481 copying build/lib/molSimplify/Ligands/thiophene.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,483 copying build/lib/molSimplify/Ligands/Hpyrrole.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,485 copying build/lib/molSimplify/Ligands/oxalate.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,486 copying build/lib/molSimplify/Ligands/methanol.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,488 copying build/lib/molSimplify/Ligands/nme3.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,490 copying build/lib/molSimplify/Ligands/fluoride.smi -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,491 copying build/lib/molSimplify/Ligands/bihydrothiazine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,494 copying build/lib/molSimplify/Ligands/hydrothiazole.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,495 copying build/lib/molSimplify/Ligands/biimidazole.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,497 copying build/lib/molSimplify/Ligands/carbonyl.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,499 copying build/lib/molSimplify/Ligands/(1_methylbenzimidazol_2_yl)pyridine.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,501 copying build/lib/molSimplify/Ligands/en.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,502 copying build/lib/molSimplify/Ligands/methylacetylide.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,504 copying build/lib/molSimplify/Ligands/thiazole.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,505 copying build/lib/molSimplify/Ligands/furan.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,507 copying build/lib/molSimplify/Ligands/glutamic_acid.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,509 copying build/lib/molSimplify/Ligands/diaminomethyl.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,510 copying build/lib/molSimplify/Ligands/simple_ligands.dict -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,512 copying build/lib/molSimplify/Ligands/tetrahydrofuran.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,513 copying build/lib/molSimplify/Ligands/s2-.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,515 copying build/lib/molSimplify/Ligands/glycinate.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,517 copying build/lib/molSimplify/Ligands/formaldehyde.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,519 copying build/lib/molSimplify/Ligands/phenylcyc.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,521 copying build/lib/molSimplify/Ligands/o-pyridylphenylanion.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,522 copying build/lib/molSimplify/Ligands/methanal.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,524 copying build/lib/molSimplify/Ligands/hydrothiazine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,526 copying build/lib/molSimplify/Ligands/formate.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,527 copying build/lib/molSimplify/Ligands/imine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,529 copying build/lib/molSimplify/Ligands/benzenedithiol.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,531 copying build/lib/molSimplify/Ligands/BPAbipy.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,533 copying build/lib/molSimplify/Ligands/tbucat.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,535 copying build/lib/molSimplify/Ligands/bidiazine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,538 copying build/lib/molSimplify/Ligands/mebim_py.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,539 copying build/lib/molSimplify/Ligands/ns-.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,541 copying build/lib/molSimplify/Ligands/acetate.smi -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,543 copying build/lib/molSimplify/Ligands/pentacyanocyclopentadienide.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,545 copying build/lib/molSimplify/Ligands/bromide.smi -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,546 copying build/lib/molSimplify/Ligands/ph3.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,548 copying build/lib/molSimplify/Ligands/methylamine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,550 copying build/lib/molSimplify/Ligands/ome2.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,551 copying build/lib/molSimplify/Ligands/pyrrole.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,553 copying build/lib/molSimplify/Ligands/cyclam.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,555 copying build/lib/molSimplify/Ligands/tbutylisocy.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,556 copying build/lib/molSimplify/Ligands/phthalocyanine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,558 copying build/lib/molSimplify/Ligands/corrolazine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,560 copying build/lib/molSimplify/Ligands/quinoxalinedithiol.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,562 copying build/lib/molSimplify/Ligands/dmf.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,563 copying build/lib/molSimplify/Ligands/phosacidbipy.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,565 copying build/lib/molSimplify/Ligands/tbutylcyclen.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,567 copying build/lib/molSimplify/Ligands/tricyanomethyl.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,569 copying build/lib/molSimplify/Ligands/nitrate.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,570 copying build/lib/molSimplify/Ligands/edta.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,572 copying build/lib/molSimplify/Ligands/tcnoetOH.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,574 copying build/lib/molSimplify/Ligands/pyridine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,576 copying build/lib/molSimplify/Ligands/phosphorine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,577 copying build/lib/molSimplify/Ligands/bromide.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,579 copying build/lib/molSimplify/Ligands/benzenethiol.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,580 copying build/lib/molSimplify/Ligands/ethyl.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,582 copying build/lib/molSimplify/Ligands/mebenzenedithiol.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,584 copying build/lib/molSimplify/Ligands/tryptophan.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,586 copying build/lib/molSimplify/Ligands/o2-.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,587 copying build/lib/molSimplify/Ligands/tyrosine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,589 copying build/lib/molSimplify/Ligands/mecat.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,591 copying build/lib/molSimplify/Ligands/tcnoet.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,592 copying build/lib/molSimplify/Ligands/cyanide.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,594 copying build/lib/molSimplify/Ligands/bipyrrole.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,596 copying build/lib/molSimplify/Ligands/N-quinolinylmethylmethinylacetamidate.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,597 copying build/lib/molSimplify/Ligands/chloride.smi -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,599 copying build/lib/molSimplify/Ligands/trifluoromethyl.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,601 copying build/lib/molSimplify/Ligands/uthiol.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,602 copying build/lib/molSimplify/Ligands/PPh3.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,604 copying build/lib/molSimplify/Ligands/och2.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,606 copying build/lib/molSimplify/Ligands/iminodiacetic.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,607 copying build/lib/molSimplify/Ligands/no-.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,609 copying build/lib/molSimplify/Ligands/cyclopentadienyl.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,611 copying build/lib/molSimplify/Ligands/leucine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,612 copying build/lib/molSimplify/Ligands/chloride.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,614 copying build/lib/molSimplify/Ligands/ooh.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,616 copying build/lib/molSimplify/Ligands/hydrooxazole.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,617 copying build/lib/molSimplify/Ligands/cyanoaceticporphyrin.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,619 copying build/lib/molSimplify/Ligands/bifuran.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,621 copying build/lib/molSimplify/Ligands/hydrodiazole.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,623 copying build/lib/molSimplify/Ligands/ph2-.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,625 copying build/lib/molSimplify/Ligands/1-4-dimethyl-1-2-3-triazole.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,627 copying build/lib/molSimplify/Ligands/aceticacidbipyridine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,628 copying build/lib/molSimplify/Ligands/PMe3.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,630 copying build/lib/molSimplify/Ligands/bipy.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,632 copying build/lib/molSimplify/Ligands/bipyrazine.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,633 copying build/lib/molSimplify/Ligands/no2-.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,635 copying build/lib/molSimplify/Ligands/lysine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,637 copying build/lib/molSimplify/Ligands/c2.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,638 copying build/lib/molSimplify/Ligands/methyl.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,640 copying build/lib/molSimplify/Ligands/phenylisocy.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,642 copying build/lib/molSimplify/Ligands/nitrobipy.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,644 copying build/lib/molSimplify/Ligands/n4py.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,646 copying build/lib/molSimplify/Ligands/hydrocarboxyacetylide.xyz -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,648 copying build/lib/molSimplify/Ligands/glycine.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,650 copying build/lib/molSimplify/Ligands/methanethiol.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,652 copying build/lib/molSimplify/Ligands/dmpe.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,654 copying build/lib/molSimplify/Ligands/dihydrofuran.mol -> build/bdist.linux-armv7l/wheel/molSimplify/Ligands 2024-07-11T19:49:40,656 copying build/lib/molSimplify/__init__.py -> build/bdist.linux-armv7l/wheel/molSimplify 2024-07-11T19:49:40,658 creating build/bdist.linux-armv7l/wheel/workflows 2024-07-11T19:49:40,659 creating build/bdist.linux-armv7l/wheel/workflows/NandyJACSAu2022 2024-07-11T19:49:40,660 copying build/lib/workflows/NandyJACSAu2022/macrocycle_synthesis.py -> build/bdist.linux-armv7l/wheel/workflows/NandyJACSAu2022 2024-07-11T19:49:40,662 copying build/lib/workflows/NandyJACSAu2022/bridge_functionalizer.py -> build/bdist.linux-armv7l/wheel/workflows/NandyJACSAu2022 2024-07-11T19:49:40,665 copying build/lib/workflows/NandyJACSAu2022/fragment_classes.py -> build/bdist.linux-armv7l/wheel/workflows/NandyJACSAu2022 2024-07-11T19:49:40,668 copying build/lib/workflows/NandyJACSAu2022/frag_functionalizer.py -> build/bdist.linux-armv7l/wheel/workflows/NandyJACSAu2022 2024-07-11T19:49:40,671 running install_egg_info 2024-07-11T19:49:40,677 Copying molSimplify.egg-info to build/bdist.linux-armv7l/wheel/molSimplify-1.7.5-py3.9.egg-info 2024-07-11T19:49:40,698 running install_scripts 2024-07-11T19:49:40,742 creating build/bdist.linux-armv7l/wheel/molSimplify-1.7.5.dist-info/WHEEL 2024-07-11T19:49:40,746 creating '/tmp/pip-wheel-zmzwv04u/.tmp-ci5q9pk4/molSimplify-1.7.5-py3-none-any.whl' and adding 'build/bdist.linux-armv7l/wheel' to it 2024-07-11T19:49:40,751 adding 'docs/source/conf.py' 2024-07-11T19:49:40,753 adding 'molSimplify/__init__.py' 2024-07-11T19:49:40,756 adding 'molSimplify/__main__.py' 2024-07-11T19:49:40,759 adding 'molSimplify/Bind/bind.dict' 2024-07-11T19:49:40,761 adding 'molSimplify/Classes/__init__.py' 2024-07-11T19:49:40,764 adding 'molSimplify/Classes/atom3D.py' 2024-07-11T19:49:40,766 adding 'molSimplify/Classes/dft_obs.py' 2024-07-11T19:49:40,772 adding 'molSimplify/Classes/globalvars.py' 2024-07-11T19:49:40,774 adding 'molSimplify/Classes/helpers.py' 2024-07-11T19:49:40,786 adding 'molSimplify/Classes/ligand.py' 2024-07-11T19:49:40,796 adding 'molSimplify/Classes/mGUI.py' 2024-07-11T19:49:40,799 adding 'molSimplify/Classes/mWidgets.py' 2024-07-11T19:49:40,800 adding 'molSimplify/Classes/miniGUI.py' 2024-07-11T19:49:40,802 adding 'molSimplify/Classes/mol2D.py' 2024-07-11T19:49:40,826 adding 'molSimplify/Classes/mol3D.py' 2024-07-11T19:49:40,830 adding 'molSimplify/Classes/monomer3D.py' 2024-07-11T19:49:40,831 adding 'molSimplify/Classes/partialcharges.py' 2024-07-11T19:49:40,836 adding 'molSimplify/Classes/protein3D.py' 2024-07-11T19:49:40,837 adding 'molSimplify/Classes/rundiag.py' 2024-07-11T19:49:40,839 adding 'molSimplify/Cores/cores.dict' 2024-07-11T19:49:40,842 adding 'molSimplify/Data/ML.dat' 2024-07-11T19:49:40,843 adding 'molSimplify/Data/MLS_FSR_for_inter.dat' 2024-07-11T19:49:40,844 adding 'molSimplify/Data/MLS_FSR_for_inter2.dat' 2024-07-11T19:49:40,846 adding 'molSimplify/Data/MLS_angle_for_click.dat' 2024-07-11T19:49:40,847 adding 'molSimplify/Data/MLS_angle_for_inter.dat' 2024-07-11T19:49:40,848 adding 'molSimplify/Data/MLS_angle_for_inter2.dat' 2024-07-11T19:49:40,849 adding 'molSimplify/Data/MLS_angle_for_intra.dat' 2024-07-11T19:49:40,850 adding 'molSimplify/Data/MLS_angle_for_intra2.dat' 2024-07-11T19:49:40,852 adding 'molSimplify/Data/MLS_angle_for_oa.dat' 2024-07-11T19:49:40,853 adding 'molSimplify/Data/ML_FSR_for_inter.dat' 2024-07-11T19:49:40,854 adding 'molSimplify/Data/ML_FSR_for_inter2.dat' 2024-07-11T19:49:40,855 adding 'molSimplify/Data/ML_bond_for_cat.dat' 2024-07-11T19:49:40,857 adding 'molSimplify/Data/ML_bond_for_click.dat' 2024-07-11T19:49:40,858 adding 'molSimplify/Data/ML_bond_for_inter.dat' 2024-07-11T19:49:40,859 adding 'molSimplify/Data/ML_bond_for_inter2.dat' 2024-07-11T19:49:40,860 adding 'molSimplify/Data/ML_bond_for_intra.dat' 2024-07-11T19:49:40,861 adding 'molSimplify/Data/ML_bond_for_intra2.dat' 2024-07-11T19:49:40,862 adding 'molSimplify/Data/ML_bond_for_oa.dat' 2024-07-11T19:49:40,863 adding 'molSimplify/Data/bp1.dat' 2024-07-11T19:49:40,865 adding 'molSimplify/Data/coordinations.dict' 2024-07-11T19:49:40,866 adding 'molSimplify/Data/li.dat' 2024-07-11T19:49:40,867 adding 'molSimplify/Data/no.dat' 2024-07-11T19:49:40,868 adding 'molSimplify/Data/oct.dat' 2024-07-11T19:49:40,869 adding 'molSimplify/Data/pbp.dat' 2024-07-11T19:49:40,870 adding 'molSimplify/Data/spy.dat' 2024-07-11T19:49:40,871 adding 'molSimplify/Data/sqap.dat' 2024-07-11T19:49:40,872 adding 'molSimplify/Data/sqp.dat' 2024-07-11T19:49:40,873 adding 'molSimplify/Data/tbp.dat' 2024-07-11T19:49:40,874 adding 'molSimplify/Data/tdhd.dat' 2024-07-11T19:49:40,875 adding 'molSimplify/Data/thd.dat' 2024-07-11T19:49:40,876 adding 'molSimplify/Data/tpl.dat' 2024-07-11T19:49:40,878 adding 'molSimplify/Data/tpr.dat' 2024-07-11T19:49:40,879 adding 'molSimplify/Informatics/Mol2Parser.py' 2024-07-11T19:49:40,882 adding 'molSimplify/Informatics/RACassemble.py' 2024-07-11T19:49:40,883 adding 'molSimplify/Informatics/__init__.py' 2024-07-11T19:49:40,889 adding 'molSimplify/Informatics/autocorrelation.py' 2024-07-11T19:49:40,892 adding 'molSimplify/Informatics/clean_autocorrelation.py' 2024-07-11T19:49:40,894 adding 'molSimplify/Informatics/coulomb_analyze.py' 2024-07-11T19:49:40,896 adding 'molSimplify/Informatics/decoration_manager.py' 2024-07-11T19:49:40,897 adding 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2024-07-11T19:49:40,926 adding 'molSimplify/Informatics/HFXsensitivity/measure_HFX_stable.py' 2024-07-11T19:49:40,928 adding 'molSimplify/Informatics/MOF/Linker_rotation.py' 2024-07-11T19:49:40,936 adding 'molSimplify/Informatics/MOF/MOF_descriptors.py' 2024-07-11T19:49:40,940 adding 'molSimplify/Informatics/MOF/MOF_descriptors_alternate_functional.py' 2024-07-11T19:49:40,949 adding 'molSimplify/Informatics/MOF/MOF_functionalizer.py' 2024-07-11T19:49:40,956 adding 'molSimplify/Informatics/MOF/PBC_functions.py' 2024-07-11T19:49:40,958 adding 'molSimplify/Informatics/MOF/__init__.py' 2024-07-11T19:49:40,959 adding 'molSimplify/Informatics/MOF/atomic.py' 2024-07-11T19:49:40,962 adding 'molSimplify/Informatics/MOF/cluster_extraction.py' 2024-07-11T19:49:40,968 adding 'molSimplify/Informatics/MOF/fragment_MOFs_for_pormake.py' 2024-07-11T19:49:40,969 adding 'molSimplify/Informatics/MOF/monofunctionalized_BDC/index_information.py' 2024-07-11T19:49:40,971 adding 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2024-07-11T19:49:40,993 adding 'molSimplify/Ligands/PCy3.mol' 2024-07-11T19:49:40,994 adding 'molSimplify/Ligands/PMe3.xyz' 2024-07-11T19:49:40,996 adding 'molSimplify/Ligands/PPh3.mol' 2024-07-11T19:49:40,997 adding 'molSimplify/Ligands/Propyphenazone.mol' 2024-07-11T19:49:40,998 adding 'molSimplify/Ligands/acac.mol' 2024-07-11T19:49:40,999 adding 'molSimplify/Ligands/acacen.mol' 2024-07-11T19:49:41,001 adding 'molSimplify/Ligands/acetate.smi' 2024-07-11T19:49:41,003 adding 'molSimplify/Ligands/acetate.xyz' 2024-07-11T19:49:41,004 adding 'molSimplify/Ligands/aceticacidbipyridine.mol' 2024-07-11T19:49:41,005 adding 'molSimplify/Ligands/acetonitrile.mol' 2024-07-11T19:49:41,006 adding 'molSimplify/Ligands/alanine.mol' 2024-07-11T19:49:41,007 adding 'molSimplify/Ligands/alphabetizer.py' 2024-07-11T19:49:41,009 adding 'molSimplify/Ligands/amine.mol' 2024-07-11T19:49:41,010 adding 'molSimplify/Ligands/ammonia.mol' 2024-07-11T19:49:41,011 adding 'molSimplify/Ligands/arginine.mol' 2024-07-11T19:49:41,012 adding 'molSimplify/Ligands/asparagine.mol' 2024-07-11T19:49:41,013 adding 'molSimplify/Ligands/aspartic_acid.mol' 2024-07-11T19:49:41,014 adding 'molSimplify/Ligands/azide.mol' 2024-07-11T19:49:41,016 adding 'molSimplify/Ligands/benzene.mol' 2024-07-11T19:49:41,017 adding 'molSimplify/Ligands/benzene_pi.mol' 2024-07-11T19:49:41,018 adding 'molSimplify/Ligands/benzenedithiol.mol' 2024-07-11T19:49:41,019 adding 'molSimplify/Ligands/benzenethiol.mol' 2024-07-11T19:49:41,020 adding 'molSimplify/Ligands/benzylisocy.mol' 2024-07-11T19:49:41,022 adding 'molSimplify/Ligands/bidiazine.mol' 2024-07-11T19:49:41,023 adding 'molSimplify/Ligands/bidiazole.mol' 2024-07-11T19:49:41,024 adding 'molSimplify/Ligands/bifuran.mol' 2024-07-11T19:49:41,025 adding 'molSimplify/Ligands/bihydrodiazine.mol' 2024-07-11T19:49:41,027 adding 'molSimplify/Ligands/bihydrodiazole.mol' 2024-07-11T19:49:41,028 adding 'molSimplify/Ligands/bihydrooxazine.mol' 2024-07-11T19:49:41,029 adding 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2024-07-11T19:49:41,047 adding 'molSimplify/Ligands/carbonyl.mol' 2024-07-11T19:49:41,049 adding 'molSimplify/Ligands/carboxyl.mol' 2024-07-11T19:49:41,050 adding 'molSimplify/Ligands/cat.mol' 2024-07-11T19:49:41,051 adding 'molSimplify/Ligands/chloride.mol' 2024-07-11T19:49:41,052 adding 'molSimplify/Ligands/chloride.smi' 2024-07-11T19:49:41,053 adding 'molSimplify/Ligands/chloropyridine.mol' 2024-07-11T19:49:41,054 adding 'molSimplify/Ligands/co2.mol' 2024-07-11T19:49:41,056 adding 'molSimplify/Ligands/corrolazine.mol' 2024-07-11T19:49:41,057 adding 'molSimplify/Ligands/cs.mol' 2024-07-11T19:49:41,058 adding 'molSimplify/Ligands/cyanate.xyz' 2024-07-11T19:49:41,059 adding 'molSimplify/Ligands/cyanide.mol' 2024-07-11T19:49:41,060 adding 'molSimplify/Ligands/cyanoaceticporphyrin.mol' 2024-07-11T19:49:41,062 adding 'molSimplify/Ligands/cyanopyridine.mol' 2024-07-11T19:49:41,063 adding 'molSimplify/Ligands/cyclam.mol' 2024-07-11T19:49:41,064 adding 'molSimplify/Ligands/cyclen.mol' 2024-07-11T19:49:41,065 adding 'molSimplify/Ligands/cyclopentadienyl.mol' 2024-07-11T19:49:41,067 adding 'molSimplify/Ligands/cysteine.mol' 2024-07-11T19:49:41,068 adding 'molSimplify/Ligands/diaminomethyl.mol' 2024-07-11T19:49:41,069 adding 'molSimplify/Ligands/diazine.mol' 2024-07-11T19:49:41,070 adding 'molSimplify/Ligands/diazole.mol' 2024-07-11T19:49:41,071 adding 'molSimplify/Ligands/dicyanamide.mol' 2024-07-11T19:49:41,072 adding 'molSimplify/Ligands/dihydrofuran.mol' 2024-07-11T19:49:41,074 adding 'molSimplify/Ligands/dmap.xyz' 2024-07-11T19:49:41,075 adding 'molSimplify/Ligands/dmf.mol' 2024-07-11T19:49:41,076 adding 'molSimplify/Ligands/dmi.mol' 2024-07-11T19:49:41,077 adding 'molSimplify/Ligands/dmpe.mol' 2024-07-11T19:49:41,079 adding 'molSimplify/Ligands/dpmu.mol' 2024-07-11T19:49:41,080 adding 'molSimplify/Ligands/dppe.mol' 2024-07-11T19:49:41,081 adding 'molSimplify/Ligands/edta.mol' 2024-07-11T19:49:41,083 adding 'molSimplify/Ligands/en.mol' 2024-07-11T19:49:41,084 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2024-07-11T19:49:41,102 adding 'molSimplify/Ligands/glycinate.mol' 2024-07-11T19:49:41,103 adding 'molSimplify/Ligands/glycine.mol' 2024-07-11T19:49:41,104 adding 'molSimplify/Ligands/h2s.mol' 2024-07-11T19:49:41,105 adding 'molSimplify/Ligands/helium.mol' 2024-07-11T19:49:41,106 adding 'molSimplify/Ligands/histidine.mol' 2024-07-11T19:49:41,108 adding 'molSimplify/Ligands/hmpa.mol' 2024-07-11T19:49:41,109 adding 'molSimplify/Ligands/hs-.mol' 2024-07-11T19:49:41,110 adding 'molSimplify/Ligands/hydride.mol' 2024-07-11T19:49:41,111 adding 'molSimplify/Ligands/hydrocarboxyacetylide.xyz' 2024-07-11T19:49:41,112 adding 'molSimplify/Ligands/hydrocyanide.mol' 2024-07-11T19:49:41,113 adding 'molSimplify/Ligands/hydrodiazine.mol' 2024-07-11T19:49:41,115 adding 'molSimplify/Ligands/hydrodiazole.mol' 2024-07-11T19:49:41,116 adding 'molSimplify/Ligands/hydrogensulfide.mol' 2024-07-11T19:49:41,117 adding 'molSimplify/Ligands/hydroisocyanide.mol' 2024-07-11T19:49:41,118 adding 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2024-07-11T19:49:41,137 adding 'molSimplify/Ligands/lysine.mol' 2024-07-11T19:49:41,139 adding 'molSimplify/Ligands/mebenzenedithiol.mol' 2024-07-11T19:49:41,140 adding 'molSimplify/Ligands/mebim_py.xyz' 2024-07-11T19:49:41,141 adding 'molSimplify/Ligands/mebim_pz.xyz' 2024-07-11T19:49:41,142 adding 'molSimplify/Ligands/mebipy.mol' 2024-07-11T19:49:41,143 adding 'molSimplify/Ligands/mecat.mol' 2024-07-11T19:49:41,145 adding 'molSimplify/Ligands/methanal.mol' 2024-07-11T19:49:41,146 adding 'molSimplify/Ligands/methanethiol.mol' 2024-07-11T19:49:41,147 adding 'molSimplify/Ligands/methanol.mol' 2024-07-11T19:49:41,148 adding 'molSimplify/Ligands/methionine.mol' 2024-07-11T19:49:41,149 adding 'molSimplify/Ligands/methyl.mol' 2024-07-11T19:49:41,150 adding 'molSimplify/Ligands/methylacetylide.xyz' 2024-07-11T19:49:41,152 adding 'molSimplify/Ligands/methylamine.mol' 2024-07-11T19:49:41,153 adding 'molSimplify/Ligands/methylazide.xyz' 2024-07-11T19:49:41,154 adding 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2024-07-11T19:49:41,173 adding 'molSimplify/Ligands/ns-.mol' 2024-07-11T19:49:41,174 adding 'molSimplify/Ligands/o-pyridylbenzene.xyz' 2024-07-11T19:49:41,175 adding 'molSimplify/Ligands/o-pyridylphenylanion.xyz' 2024-07-11T19:49:41,177 adding 'molSimplify/Ligands/o2-.mol' 2024-07-11T19:49:41,178 adding 'molSimplify/Ligands/o2.xyz' 2024-07-11T19:49:41,179 adding 'molSimplify/Ligands/och2.mol' 2024-07-11T19:49:41,180 adding 'molSimplify/Ligands/oethanolamine.mol' 2024-07-11T19:49:41,181 adding 'molSimplify/Ligands/ome2.mol' 2024-07-11T19:49:41,182 adding 'molSimplify/Ligands/ooh.xyz' 2024-07-11T19:49:41,183 adding 'molSimplify/Ligands/oxalate.mol' 2024-07-11T19:49:41,185 adding 'molSimplify/Ligands/oxalate.smi' 2024-07-11T19:49:41,186 adding 'molSimplify/Ligands/oxygen.mol' 2024-07-11T19:49:41,187 adding 'molSimplify/Ligands/pentacyanocyclopentadienide.mol' 2024-07-11T19:49:41,188 adding 'molSimplify/Ligands/ph2-.mol' 2024-07-11T19:49:41,189 adding 'molSimplify/Ligands/ph3.mol' 2024-07-11T19:49:41,190 adding 'molSimplify/Ligands/phen.mol' 2024-07-11T19:49:41,192 adding 'molSimplify/Ligands/phenacac.mol' 2024-07-11T19:49:41,193 adding 'molSimplify/Ligands/phenalalanine.mol' 2024-07-11T19:49:41,194 adding 'molSimplify/Ligands/phendione.mol' 2024-07-11T19:49:41,195 adding 'molSimplify/Ligands/phenphen.mol' 2024-07-11T19:49:41,197 adding 'molSimplify/Ligands/phenylbenzoxazole.mol' 2024-07-11T19:49:41,198 adding 'molSimplify/Ligands/phenylcyc.mol' 2024-07-11T19:49:41,199 adding 'molSimplify/Ligands/phenylenediamine.mol' 2024-07-11T19:49:41,201 adding 'molSimplify/Ligands/phenylisocy.mol' 2024-07-11T19:49:41,202 adding 'molSimplify/Ligands/phosacidbipy.mol' 2024-07-11T19:49:41,203 adding 'molSimplify/Ligands/phosphine.mol' 2024-07-11T19:49:41,204 adding 'molSimplify/Ligands/phosphorine.mol' 2024-07-11T19:49:41,205 adding 'molSimplify/Ligands/phosphorustrifluoride.mol' 2024-07-11T19:49:41,207 adding 'molSimplify/Ligands/phthalocyanine.mol' 2024-07-11T19:49:41,208 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2024-07-11T19:49:43,512 adding 'molSimplify/tf_nn/geos/hs_iii_bl_x.csv' 2024-07-11T19:49:43,540 adding 'molSimplify/tf_nn/geos/hs_iii_bl_y.csv' 2024-07-11T19:49:43,605 adding 'molSimplify/tf_nn/geos/hs_iii_model.h5' 2024-07-11T19:49:43,609 adding 'molSimplify/tf_nn/geos/hs_iii_model.json' 2024-07-11T19:49:43,610 adding 'molSimplify/tf_nn/geos/hs_iii_vars.csv' 2024-07-11T19:49:43,726 adding 'molSimplify/tf_nn/geos/ls_ii_bl_x.csv' 2024-07-11T19:49:43,748 adding 'molSimplify/tf_nn/geos/ls_ii_bl_y.csv' 2024-07-11T19:49:43,813 adding 'molSimplify/tf_nn/geos/ls_ii_model.h5' 2024-07-11T19:49:43,817 adding 'molSimplify/tf_nn/geos/ls_ii_model.json' 2024-07-11T19:49:43,819 adding 'molSimplify/tf_nn/geos/ls_ii_vars.csv' 2024-07-11T19:49:43,931 adding 'molSimplify/tf_nn/geos/ls_iii_bl_x.csv' 2024-07-11T19:49:43,953 adding 'molSimplify/tf_nn/geos/ls_iii_bl_y.csv' 2024-07-11T19:49:44,018 adding 'molSimplify/tf_nn/geos/ls_iii_model.h5' 2024-07-11T19:49:44,022 adding 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'molSimplify/tf_nn/oxoandhomo/homo_empty_test_y.csv' 2024-07-11T19:49:44,598 adding 'molSimplify/tf_nn/oxoandhomo/homo_empty_train_names.csv' 2024-07-11T19:49:44,649 adding 'molSimplify/tf_nn/oxoandhomo/homo_empty_train_x.csv' 2024-07-11T19:49:44,653 adding 'molSimplify/tf_nn/oxoandhomo/homo_empty_train_y.csv' 2024-07-11T19:49:44,655 adding 'molSimplify/tf_nn/oxoandhomo/homo_empty_val_names.csv' 2024-07-11T19:49:44,661 adding 'molSimplify/tf_nn/oxoandhomo/homo_empty_val_x.csv' 2024-07-11T19:49:44,663 adding 'molSimplify/tf_nn/oxoandhomo/homo_empty_val_y.csv' 2024-07-11T19:49:44,664 adding 'molSimplify/tf_nn/oxoandhomo/homo_empty_vars.csv' 2024-07-11T19:49:44,665 adding 'molSimplify/tf_nn/oxoandhomo/oxo20_info.json' 2024-07-11T19:49:44,803 adding 'molSimplify/tf_nn/oxoandhomo/oxo20_model.h5' 2024-07-11T19:49:44,810 adding 'molSimplify/tf_nn/oxoandhomo/oxo20_model.json' 2024-07-11T19:49:44,811 adding 'molSimplify/tf_nn/oxoandhomo/oxo20_test_names.csv' 2024-07-11T19:49:44,825 adding 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2024-07-11T19:49:46,337 adding 'molSimplify/utils/tensorflow.py' 2024-07-11T19:49:46,338 adding 'molSimplify/utils/timer.py' 2024-07-11T19:49:46,342 adding 'tests/generateTests.py' 2024-07-11T19:49:46,345 adding 'tests/helperFuncs.py' 2024-07-11T19:49:46,346 adding 'tests/runtest.py' 2024-07-11T19:49:46,348 adding 'tests/test_Mol2D.py' 2024-07-11T19:49:46,349 adding 'tests/test_basic_imports.py' 2024-07-11T19:49:46,350 adding 'tests/test_bidentate.py' 2024-07-11T19:49:46,351 adding 'tests/test_cli.py' 2024-07-11T19:49:46,353 adding 'tests/test_distgeom.py' 2024-07-11T19:49:46,354 adding 'tests/test_example_1.py' 2024-07-11T19:49:46,355 adding 'tests/test_example_3.py' 2024-07-11T19:49:46,356 adding 'tests/test_example_5.py' 2024-07-11T19:49:46,358 adding 'tests/test_example_7.py' 2024-07-11T19:49:46,359 adding 'tests/test_example_8.py' 2024-07-11T19:49:46,360 adding 'tests/test_example_tbp.py' 2024-07-11T19:49:46,361 adding 'tests/test_ff_xtb.py' 2024-07-11T19:49:46,362 adding 'tests/test_geocheck_oct.py' 2024-07-11T19:49:46,363 adding 'tests/test_geocheck_one_empty.py' 2024-07-11T19:49:46,365 adding 'tests/test_geometry.py' 2024-07-11T19:49:46,366 adding 'tests/test_inparse.py' 2024-07-11T19:49:46,367 adding 'tests/test_io.py' 2024-07-11T19:49:46,369 adding 'tests/test_jobgen.py' 2024-07-11T19:49:46,370 adding 'tests/test_joption_pythonic.py' 2024-07-11T19:49:46,371 adding 'tests/test_ligand_assign.py' 2024-07-11T19:49:46,373 adding 'tests/test_ligand_assign_consistent.py' 2024-07-11T19:49:46,374 adding 'tests/test_ligand_class.py' 2024-07-11T19:49:46,375 adding 'tests/test_ligand_from_mol_file.py' 2024-07-11T19:49:46,377 adding 'tests/test_ligands.py' 2024-07-11T19:49:46,379 adding 'tests/test_mol3D.py' 2024-07-11T19:49:46,380 adding 'tests/test_molcas_caspt2.py' 2024-07-11T19:49:46,381 adding 'tests/test_molcas_casscf.py' 2024-07-11T19:49:46,382 adding 'tests/test_old_ANNs.py' 2024-07-11T19:49:46,383 adding 'tests/test_orca_ccsdt.py' 2024-07-11T19:49:46,385 adding 'tests/test_orca_dft.py' 2024-07-11T19:49:46,386 adding 'tests/test_qcgen.py' 2024-07-11T19:49:46,387 adding 'tests/test_racs.py' 2024-07-11T19:49:46,389 adding 'tests/test_rmsd.py' 2024-07-11T19:49:46,390 adding 'tests/test_structgen_functions.py' 2024-07-11T19:49:46,392 adding 'tests/test_tetrahedral.py' 2024-07-11T19:49:46,393 adding 'tests/test_tutorial_10_part_one.py' 2024-07-11T19:49:46,394 adding 'tests/test_tutorial_10_part_two.py' 2024-07-11T19:49:46,395 adding 'tests/test_tutorial_2.py' 2024-07-11T19:49:46,396 adding 'tests/test_tutorial_3.py' 2024-07-11T19:49:46,398 adding 'tests/test_tutorial_4.py' 2024-07-11T19:49:46,399 adding 'tests/test_tutorial_6.py' 2024-07-11T19:49:46,400 adding 'tests/test_tutorial_8.py' 2024-07-11T19:49:46,401 adding 'tests/test_tutorial_9_part_one.py' 2024-07-11T19:49:46,402 adding 'tests/test_tutorial_9_part_two.py' 2024-07-11T19:49:46,403 adding 'tests/test_tutorial_qm9_part_one.py' 2024-07-11T19:49:46,405 adding 'tests/informatics/test_MOF_descriptors.py' 2024-07-11T19:49:46,407 adding 'tests/informatics/test_active_learning.py' 2024-07-11T19:49:46,408 adding 'tests/informatics/test_coulomb_analyze.py' 2024-07-11T19:49:46,409 adding 'tests/informatics/test_graph_racs.py' 2024-07-11T19:49:46,411 adding 'tests/ml/test_kernels.py' 2024-07-11T19:49:46,412 adding 'tests/ml/test_layers.py' 2024-07-11T19:49:46,415 adding 'tests/testresources/refs/racs/generate_references.py' 2024-07-11T19:49:46,418 adding 'workflows/NandyJACSAu2022/bridge_functionalizer.py' 2024-07-11T19:49:46,419 adding 'workflows/NandyJACSAu2022/frag_functionalizer.py' 2024-07-11T19:49:46,423 adding 'workflows/NandyJACSAu2022/fragment_classes.py' 2024-07-11T19:49:46,424 adding 'workflows/NandyJACSAu2022/macrocycle_synthesis.py' 2024-07-11T19:49:46,430 adding 'molSimplify-1.7.5.dist-info/LICENSE' 2024-07-11T19:49:46,438 adding 'molSimplify-1.7.5.dist-info/METADATA' 2024-07-11T19:49:46,440 adding 'molSimplify-1.7.5.dist-info/WHEEL' 2024-07-11T19:49:46,441 adding 'molSimplify-1.7.5.dist-info/entry_points.txt' 2024-07-11T19:49:46,441 adding 'molSimplify-1.7.5.dist-info/top_level.txt' 2024-07-11T19:49:46,452 adding 'molSimplify-1.7.5.dist-info/RECORD' 2024-07-11T19:49:46,624 removing build/bdist.linux-armv7l/wheel 2024-07-11T19:49:46,877 Building wheel for molsimplify (pyproject.toml): finished with status 'done' 2024-07-11T19:49:47,263 Created wheel for molsimplify: filename=molSimplify-1.7.5-py3-none-any.whl size=15181985 sha256=3d8b6487cda2adb94e842b322046d131024fe49617a3f350880163ce63b1c7a6 2024-07-11T19:49:47,264 Stored in directory: /tmp/pip-ephem-wheel-cache-tuhfrou_/wheels/84/82/cc/8186493380f9e162764017343ec23b3dab7009dd2b605654a2 2024-07-11T19:49:47,307 Successfully built molsimplify 2024-07-11T19:49:47,689 Removed build tracker: '/tmp/pip-build-tracker-v8prlq2r'