LICENSE
README.md
pyproject.toml
setup.py
MolScore.egg-info/PKG-INFO
MolScore.egg-info/SOURCES.txt
MolScore.egg-info/dependency_links.txt
MolScore.egg-info/requires.txt
MolScore.egg-info/top_level.txt
moleval/__init__.py
moleval/utils.py
moleval/metrics/__init__.py
moleval/metrics/chemistry_filters.py
moleval/metrics/ifg.py
moleval/metrics/mcf.csv
moleval/metrics/metrics.py
moleval/metrics/metrics_utils.py
moleval/metrics/score_metrics.py
moleval/metrics/test_score_metrics.py
moleval/metrics/wehi_pains.csv
moleval/metrics/NP_Score/__init__.py
moleval/metrics/NP_Score/npscorer.py
moleval/metrics/SA_Score/UnitTestSAScore.py
moleval/metrics/SA_Score/__init__.py
moleval/metrics/SA_Score/sascorer.py
moleval/metrics/fcd_torch/__init__.py
moleval/metrics/fcd_torch/fcd.py
moleval/metrics/fcd_torch/keras2pytorch.py
moleval/metrics/fcd_torch/test.py
moleval/metrics/fcd_torch/torch_layers.py
moleval/metrics/fcd_torch/utils.py
moleval/test/__init__.py
moleval/test/mock_generator.py
moleval/test/data/sample.smi
molscore/__init__.py
molscore/manager.py
molscore/configs/__init__.py
molscore/configs/5HT2A/__init__.py
molscore/configs/5HT2A/Docking_Selectivity_Glide/5HT2A_3x32Docking_PosCharge_CRot.json
molscore/configs/5HT2A/Docking_Selectivity_Glide/5HT2A_DRD2Selective_3x32Docking_PosCharge_CRot.json
molscore/configs/5HT2A/Docking_Selectivity_Glide/6A93_3x32_ChEMBL31-5HT2A-selective_ligs.in
molscore/configs/5HT2A/Docking_Selectivity_Glide/6A93_D3x32_grid.zip
molscore/configs/5HT2A/Docking_Selectivity_Glide/6CM4_3x32_ChEMBL31-5HT2A-selective_ligs.in
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molscore/configs/5HT2A/Docking_Selectivity_Glide/README.md
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molscore/configs/5HT2A/Docking_Selectivity_rDock/5HT2A_3x32Docking_PosCharge_CRot.json
molscore/configs/5HT2A/Docking_Selectivity_rDock/5HT2A_DRD2Selective_3x32Docking_PosCharge_CRot.json
molscore/configs/5HT2A/Docking_Selectivity_rDock/__init__.py
molscore/configs/5HT2A/PIDGIN_Selectivity/5HT2A.json
molscore/configs/5HT2A/PIDGIN_Selectivity/5HT2A_DRD2Selective.json
molscore/configs/5HT2A/PIDGIN_Selectivity/5HT2A_DopamineSelective.json
molscore/configs/5HT2A/PIDGIN_Selectivity/5HT2A_MembraneSelective.json
molscore/configs/5HT2A/PIDGIN_Selectivity/5HT2A_SerotoninDopamineSelective.json
molscore/configs/5HT2A/PIDGIN_Selectivity/5HT2A_SerotoninSelective.json
molscore/configs/5HT2A/PIDGIN_Selectivity/__init__.py
molscore/configs/5HT2A/PhysChem/5HT2A.json
molscore/configs/5HT2A/PhysChem/5HT2A_BBB.json
molscore/configs/5HT2A/PhysChem/5HT2A_BBB_synth.json
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molscore/data/__init__.py
molscore/data/sample.smi
molscore/data/models/__init__.py
molscore/data/models/RAScore/__init__.py
molscore/data/models/RAScore/DNN_chembl_fcfp_counts/__init__.py
molscore/data/models/RAScore/DNN_gdbchembl_fcfp_counts/__init__.py
molscore/data/models/RAScore/DNN_gdbmedchem_fcfp_counts/__init__.py
molscore/data/models/RAScore/XGB_chembl_ecfp_counts/best_params.json
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molscore/data/structures/6A93/__init__.py
molscore/data/structures/6CM4/__init__.py
molscore/gui/__init__.py
molscore/gui/config.py
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molscore/gui/utils/file_picker.py
molscore/gui/utils/main_page.py
molscore/gui/utils/mpo_page.py
molscore/gui/utils/multi_page.py
molscore/gui/utils/py3Dmol_viewer.py
molscore/gui/utils/pymol_wrapper.py
molscore/gui/utils/scaffold_page.py
molscore/gui/utils/utils.py
molscore/scaffold_memory/ScaffoldFilter.py
molscore/scaffold_memory/ScaffoldMemory.py
molscore/scaffold_memory/__init__.py
molscore/scoring_functions/__init__.py
molscore/scoring_functions/_ligand_preparation.py
molscore/scoring_functions/_rascore_xgb.py
molscore/scoring_functions/aizynthfinder.py
molscore/scoring_functions/align3d.py
molscore/scoring_functions/applicability_domain.py
molscore/scoring_functions/chemprop.py
molscore/scoring_functions/descriptors.py
molscore/scoring_functions/external_server.py
molscore/scoring_functions/glide.py
molscore/scoring_functions/gnina.py
molscore/scoring_functions/gold.py
molscore/scoring_functions/isomer.py
molscore/scoring_functions/legacy_qsar.py
molscore/scoring_functions/oedock.py
molscore/scoring_functions/pidgin.py
molscore/scoring_functions/plants.py
molscore/scoring_functions/rascore_xgb.py
molscore/scoring_functions/rdock.py
molscore/scoring_functions/reaction_filter.py
molscore/scoring_functions/reinvent_svm.py
molscore/scoring_functions/rocs.py
molscore/scoring_functions/silly_bits.py
molscore/scoring_functions/similarity.py
molscore/scoring_functions/sklearn_model.py
molscore/scoring_functions/smina.py
molscore/scoring_functions/substructure_filters.py
molscore/scoring_functions/substructure_match.py
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molscore/scoring_functions/vina.py
molscore/scoring_functions/SA_Score/UnitTestSAScore.py
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molscore/scoring_functions/SA_Score/sascorer.py
molscore/scoring_functions/servers/__init__.py
molscore/scoring_functions/servers/legacy_qsar_server.py
molscore/scoring_functions/servers/rascore_server.py
molscore/scoring_functions/servers/utils.py
molscore/tests/__init__.py
molscore/tests/_test_servers.py
molscore/tests/base_tests.py
molscore/tests/mock_generator.py
molscore/tests/test_applicability_domain.py
molscore/tests/test_benchmark.py
molscore/tests/test_configs.py
molscore/tests/test_docking.py
molscore/tests/test_ligand_preparation.py
molscore/tests/test_pidgin.py
molscore/tests/test_reaction.py
molscore/tests/test_shape.py
molscore/tests/test_silly_bits.py
molscore/tests/test_synth.py
molscore/tests/test_tanimoto.py
molscore/utils/__init__.py
molscore/utils/aggregation_functions.py
molscore/utils/transformation_functions.py
molscore/utils/utils.py
molscore/utils/gypsum_dl/ChemUtils.py
molscore/utils/gypsum_dl/MolContainer.py
molscore/utils/gypsum_dl/MolObjectHandling.py
molscore/utils/gypsum_dl/MyMol.py
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