LICENSE
MANIFEST.in
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/README
moleval/metrics/NP_Score/__init__.py
moleval/metrics/NP_Score/npscorer.py
moleval/metrics/NP_Score/publicnp.model.gz
moleval/metrics/SA_Score/README
moleval/metrics/SA_Score/UnitTestSAScore.py
moleval/metrics/SA_Score/__init__.py
moleval/metrics/SA_Score/fpscores.pkl.gz
moleval/metrics/SA_Score/sascorer.py
moleval/metrics/SA_Score/data/zim.100.txt
moleval/metrics/fcd_torch/ChemNet_v0.13_pretrained.pt
moleval/metrics/fcd_torch/LICENSE
moleval/metrics/fcd_torch/README.md
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/metrics/posecheck/LICENSE
moleval/metrics/posecheck/__init__.py
moleval/metrics/posecheck/posecheck.py
moleval/metrics/posecheck/utils/__init__.py
moleval/metrics/posecheck/utils/chem.py
moleval/metrics/posecheck/utils/clashes.py
moleval/metrics/posecheck/utils/constants.py
moleval/metrics/posecheck/utils/docking.py
moleval/metrics/posecheck/utils/docking_utils.py
moleval/metrics/posecheck/utils/interactions.py
moleval/metrics/posecheck/utils/loading.py
moleval/metrics/posecheck/utils/strain.py
moleval/metrics/quality_filters/README.md
moleval/metrics/quality_filters/__init__.py
moleval/metrics/quality_filters/alert_collection.csv
moleval/metrics/quality_filters/guacamol_rules.json
moleval/metrics/quality_filters/rd_filters.py
moleval/molvs/CHANGELOG.md
moleval/molvs/CONTRIBUTING.rst
moleval/molvs/LICENSE
moleval/molvs/README.rst
moleval/molvs/__init__.py
moleval/molvs/charge.py
moleval/molvs/cli.py
moleval/molvs/errors.py
moleval/molvs/fragment.py
moleval/molvs/metal.py
moleval/molvs/normalize.py
moleval/molvs/resonance.py
moleval/molvs/standardize.py
moleval/molvs/tautomer.py
moleval/molvs/utils.py
moleval/molvs/validate.py
moleval/molvs/validations.py
moleval/scripts/fcd_prestatistics.py
moleval/scripts/statistics_by_n.py
moleval/tests/__init__.py
moleval/tests/data/1a2g.pdb
moleval/tests/data/1a2g_ligand.sdf
moleval/tests/data/__init__.py
moleval/tests/posecheck/__init__.py
moleval/tests/posecheck/test_chem.py
moleval/tests/posecheck/test_clashes.py
moleval/tests/posecheck/test_interactions.py
moleval/tests/posecheck/test_loading.py
moleval/tests/posecheck/test_posecheck.py
moleval/tests/posecheck/test_reduce.py
moleval/tests/posecheck/test_strain.py
molscore/__init__.py
molscore/_version.py
molscore/manager.py
molscore/configs/QED.json
molscore/configs/__init__.py
molscore/configs/valid.json
molscore/configs/valid_unique.json
molscore/configs/5HT2A/README.MD
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
molscore/configs/5HT2A/Docking_Selectivity_Glide/6CM4_D3x32_grid.zip
molscore/configs/5HT2A/Docking_Selectivity_Glide/README.md
molscore/configs/5HT2A/Docking_Selectivity_Glide/__init__.py
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
molscore/configs/5HT2A/PhysChem/5HT2A_nodiv.json
molscore/configs/5HT2A/PhysChem/5HT2A_synth.json
molscore/configs/5HT2A/PhysChem/__init__.py
molscore/configs/BACE1/BACE1-4B05_rDock-scaff_Occ.json
molscore/configs/BACE1/__init__.py
molscore/configs/Curriculum/1_valid.json
molscore/configs/Curriculum/2_valid_unique.json
molscore/configs/Curriculum/3_QED.json
molscore/configs/Curriculum/4_Albuterol_similarity.json
molscore/configs/GuacaMol/Albuterol_similarity.json
molscore/configs/GuacaMol/Amlodipine_MPO.json
molscore/configs/GuacaMol/Aripiprazole_similarity.json
molscore/configs/GuacaMol/C11H24.json
molscore/configs/GuacaMol/C9H10N2O2PF2Cl.json
molscore/configs/GuacaMol/Celecoxib_rediscovery.json
molscore/configs/GuacaMol/Deco_hop.json
molscore/configs/GuacaMol/Fexofenadine_MPO.json
molscore/configs/GuacaMol/Median_molecules_1.json
molscore/configs/GuacaMol/Median_molecules_2.json
molscore/configs/GuacaMol/Mestranol_similarity.json
molscore/configs/GuacaMol/Osimertinib_MPO.json
molscore/configs/GuacaMol/Perindopril_MPO.json
molscore/configs/GuacaMol/Ranolazine_MPO.json
molscore/configs/GuacaMol/Scaffold_hop.json
molscore/configs/GuacaMol/Sitagliptin_MPO.json
molscore/configs/GuacaMol/Thiothixene_rediscovery.json
molscore/configs/GuacaMol/Troglitazone_rediscovery.json
molscore/configs/GuacaMol/Valsartan_smarts.json
molscore/configs/GuacaMol/Zaleplon_MPO.json
molscore/configs/GuacaMol/__init__.py
molscore/configs/GuacaMol_Scaffold/GCCA1_like_scaffold.json
molscore/configs/GuacaMol_Scaffold/README.md
molscore/configs/GuacaMol_Scaffold/__init__.py
molscore/configs/GuacaMol_Scaffold/factor_Xa_like_scaffold.json
molscore/configs/GuacaMol_Scaffold/lorlati_like_scaffold.json
molscore/configs/GuacaMol_Scaffold/pde5_scaffold.json
molscore/configs/LibINVENT/DRD2_SelRF_SubFilt_DF.json
molscore/configs/LibINVENT/DRD2_SubFilt_DF.json
molscore/configs/LibINVENT/README.md
molscore/configs/LibINVENT/__init__.py
molscore/configs/LinkINVENT/Exp3Sub1_L10-12.json
molscore/configs/LinkINVENT/Exp3Sub1_L13-15.json
molscore/configs/LinkINVENT/Exp3Sub1_L4-6.json
molscore/configs/LinkINVENT/Exp3Sub1_L7-9.json
molscore/configs/LinkINVENT/Exp3Sub1_baseline.json
molscore/configs/LinkINVENT/Exp3Sub2_baseline.json
molscore/configs/LinkINVENT/Exp3Sub2_cyclic.json
molscore/configs/LinkINVENT/Exp3Sub2_linear.json
molscore/configs/LinkINVENT/Exp3Sub3_high.json
molscore/configs/LinkINVENT/Exp3Sub3_low.json
molscore/configs/LinkINVENT/Exp3Sub3_medium.json
molscore/configs/LinkINVENT/README.md
molscore/configs/LinkINVENT/__init__.py
molscore/configs/MolExp/A2A.json
molscore/configs/MolExp/A2A_bioactivity.json
molscore/configs/MolExp/AP.json
molscore/configs/MolExp/BACE1.json
molscore/configs/MolExp/EGFR.json
molscore/configs/MolExp/__init__.py
molscore/configs/MolExpL/A2A.json
molscore/configs/MolExpL/A2A_bioactivity.json
molscore/configs/MolExpL/AP.json
molscore/configs/MolExpL/BACE1.json
molscore/configs/MolExpL/EGFR.json
molscore/configs/MolExpL/__init__.py
molscore/configs/MolExpL_baseline/A2A_1.json
molscore/configs/MolExpL_baseline/A2A_2.json
molscore/configs/MolExpL_baseline/A2A_3.json
molscore/configs/MolExpL_baseline/AP_1.json
molscore/configs/MolExpL_baseline/AP_2.json
molscore/configs/MolExpL_baseline/BACE1_1.json
molscore/configs/MolExpL_baseline/BACE1_2.json
molscore/configs/MolExpL_baseline/BACE1_3.json
molscore/configs/MolExpL_baseline/EGFR_1.json
molscore/configs/MolExpL_baseline/EGFR_2.json
molscore/configs/MolExpL_baseline/EGFR_3.json
molscore/configs/MolExpL_baseline/EGFR_4.json
molscore/configs/MolExpL_baseline/__init__.py
molscore/configs/MolExp_baseline/A2A_1.json
molscore/configs/MolExp_baseline/A2A_2.json
molscore/configs/MolExp_baseline/A2A_3.json
molscore/configs/MolExp_baseline/AP_1.json
molscore/configs/MolExp_baseline/AP_2.json
molscore/configs/MolExp_baseline/BACE1_1.json
molscore/configs/MolExp_baseline/BACE1_2.json
molscore/configs/MolExp_baseline/BACE1_3.json
molscore/configs/MolExp_baseline/EGFR_1.json
molscore/configs/MolExp_baseline/EGFR_2.json
molscore/configs/MolExp_baseline/EGFR_3.json
molscore/configs/MolExp_baseline/EGFR_4.json
molscore/configs/MolExp_baseline/__init__.py
molscore/configs/MolOpt/Albuterol_similarity.json
molscore/configs/MolOpt/Amlodipine_MPO.json
molscore/configs/MolOpt/C7H8N2O2.json
molscore/configs/MolOpt/C9H10N2O2PF2Cl.json
molscore/configs/MolOpt/Celecoxxib_rediscovery.json
molscore/configs/MolOpt/DRD2.json
molscore/configs/MolOpt/Deco_hop.json
molscore/configs/MolOpt/Fexofenadine_MPO.json
molscore/configs/MolOpt/GSK3B.json
molscore/configs/MolOpt/JNK3.json
molscore/configs/MolOpt/Median_molecules_1.json
molscore/configs/MolOpt/Median_molecules_2.json
molscore/configs/MolOpt/Mestranol_similarity.json
molscore/configs/MolOpt/Osimertinib_MPO.json
molscore/configs/MolOpt/Perindopril_MPO.json
molscore/configs/MolOpt/QED.json
molscore/configs/MolOpt/Ranolazine_MPO.json
molscore/configs/MolOpt/Scaffold_hop.json
molscore/configs/MolOpt/Sitagliptin_MPO.json
molscore/configs/MolOpt/Thiothixene_rediscovery.json
molscore/configs/MolOpt/Troglitazone_rediscovery.json
molscore/configs/MolOpt/Valsartan_smarts.json
molscore/configs/MolOpt/Zaleplon_MPO.json
molscore/configs/MolOpt/__init__.py
molscore/configs/MolOpt-CF/Albuterol_similarity-CF.json
molscore/configs/MolOpt-CF/Amlodipine_MPO-CF.json
molscore/configs/MolOpt-CF/C7H8N2O2-CF.json
molscore/configs/MolOpt-CF/C9H10N2O2PF2Cl-CF.json
molscore/configs/MolOpt-CF/Celecoxxib_rediscovery-CF.json
molscore/configs/MolOpt-CF/DRD2-CF.json
molscore/configs/MolOpt-CF/Deco_hop-CF.json
molscore/configs/MolOpt-CF/Fexofenadine_MPO-CF.json
molscore/configs/MolOpt-CF/GSK3B-CF.json
molscore/configs/MolOpt-CF/JNK3-CF.json
molscore/configs/MolOpt-CF/Median_molecules_1-CF.json
molscore/configs/MolOpt-CF/Median_molecules_2-CF.json
molscore/configs/MolOpt-CF/Mestranol_similarity-CF.json
molscore/configs/MolOpt-CF/Osimertinib_MPO-CF.json
molscore/configs/MolOpt-CF/Perindopril_MPO-CF.json
molscore/configs/MolOpt-CF/QED-CF.json
molscore/configs/MolOpt-CF/Ranolazine_MPO-CF.json
molscore/configs/MolOpt-CF/Scaffold_hop-CF.json
molscore/configs/MolOpt-CF/Sitagliptin_MPO-CF.json
molscore/configs/MolOpt-CF/Thiothixene_rediscovery-CF.json
molscore/configs/MolOpt-CF/Troglitazone_rediscovery-CF.json
molscore/configs/MolOpt-CF/Valsartan_smarts-CF.json
molscore/configs/MolOpt-CF/Zaleplon_MPO-CF.json
molscore/configs/MolOpt-CF/__init__.py
molscore/configs/MolOpt-DF/Albuterol_similarity-DF.json
molscore/configs/MolOpt-DF/Amlodipine_MPO-DF.json
molscore/configs/MolOpt-DF/C7H8N2O2-DF.json
molscore/configs/MolOpt-DF/C9H10N2O2PF2Cl-DF.json
molscore/configs/MolOpt-DF/Celecoxxib_rediscovery-DF.json
molscore/configs/MolOpt-DF/DRD2-DF.json
molscore/configs/MolOpt-DF/Deco_hop-DF.json
molscore/configs/MolOpt-DF/Fexofenadine_MPO-DF.json
molscore/configs/MolOpt-DF/GSK3B-DF.json
molscore/configs/MolOpt-DF/JNK3-DF.json
molscore/configs/MolOpt-DF/Median_molecules_1-DF.json
molscore/configs/MolOpt-DF/Median_molecules_2-DF.json
molscore/configs/MolOpt-DF/Mestranol_similarity-DF.json
molscore/configs/MolOpt-DF/Osimertinib_MPO-DF.json
molscore/configs/MolOpt-DF/Perindopril_MPO-DF.json
molscore/configs/MolOpt-DF/QED-DF.json
molscore/configs/MolOpt-DF/Ranolazine_MPO-DF.json
molscore/configs/MolOpt-DF/Scaffold_hop-DF.json
molscore/configs/MolOpt-DF/Sitagliptin_MPO-DF.json
molscore/configs/MolOpt-DF/Thiothixene_rediscovery-DF.json
molscore/configs/MolOpt-DF/Troglitazone_rediscovery-DF.json
molscore/configs/MolOpt-DF/Valsartan_smarts-DF.json
molscore/configs/MolOpt-DF/Zaleplon_MPO-DF.json
molscore/configs/MolOpt-DF/__init__.py
molscore/configs/MolOpt-DF2/Albuterol_similarity-DF2.json
molscore/configs/MolOpt-DF2/Amlodipine_MPO-DF2.json
molscore/configs/MolOpt-DF2/C7H8N2O2-DF2.json
molscore/configs/MolOpt-DF2/C9H10N2O2PF2Cl-DF2.json
molscore/configs/MolOpt-DF2/Celecoxib_rediscovery-DF2.json
molscore/configs/MolOpt-DF2/DRD2-DF2.json
molscore/configs/MolOpt-DF2/Deco_hop-DF2.json
molscore/configs/MolOpt-DF2/Fexofenadine_MPO-DF2.json
molscore/configs/MolOpt-DF2/GSK3B-DF2.json
molscore/configs/MolOpt-DF2/JNK3-DF2.json
molscore/configs/MolOpt-DF2/Median_molecules_1-DF2.json
molscore/configs/MolOpt-DF2/Median_molecules_2-DF2.json
molscore/configs/MolOpt-DF2/Mestranol_similarity-DF2.json
molscore/configs/MolOpt-DF2/Osimertinib_MPO-DF2.json
molscore/configs/MolOpt-DF2/Perindopril_MPO-DF2.json
molscore/configs/MolOpt-DF2/QED-DF2.json
molscore/configs/MolOpt-DF2/Ranolazine_MPO-DF2.json
molscore/configs/MolOpt-DF2/Scaffold_hop-DF2.json
molscore/configs/MolOpt-DF2/Sitagliptin_MPO-DF2.json
molscore/configs/MolOpt-DF2/Thiothixene_rediscovery-DF2.json
molscore/configs/MolOpt-DF2/Troglitazone_rediscovery-DF2.json
molscore/configs/MolOpt-DF2/Valsartan_smarts-DF2.json
molscore/configs/MolOpt-DF2/Zaleplon_MPO-DF2.json
molscore/configs/MolOpt-DF2/__init__.py
molscore/configs/PromptSMILES/Atorvastatin_similarity.json
molscore/configs/PromptSMILES/README.md
molscore/data/__init__.py
molscore/data/sample.bloom
molscore/data/sample.smi
molscore/data/models/__init__.py
molscore/data/models/PIDGINv5/__init__.py
molscore/data/models/PIDGINv5/uniprots.json
molscore/data/models/PIDGINv5/uniprots_groups.json
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
molscore/data/models/RAScore/XGB_chembl_ecfp_counts/best_value.txt
molscore/data/models/RAScore/XGB_chembl_ecfp_counts/metrics.json
molscore/data/models/RAScore/XGB_chembl_ecfp_counts/model.pkl
molscore/data/models/RAScore/XGB_gdbchembl_ecfp_counts/best_params.json
molscore/data/models/RAScore/XGB_gdbchembl_ecfp_counts/best_value.txt
molscore/data/models/RAScore/XGB_gdbchembl_ecfp_counts/metrics.json
molscore/data/models/RAScore/XGB_gdbchembl_ecfp_counts/model.pkl
molscore/data/models/RAScore/XGB_gdbchembl_ecfp_counts/trails.csv
molscore/data/models/RAScore/XGB_gdbmedchem_ecfp_counts/best_params.json
molscore/data/models/RAScore/XGB_gdbmedchem_ecfp_counts/best_value.txt
molscore/data/models/RAScore/XGB_gdbmedchem_ecfp_counts/metrics.json
molscore/data/models/RAScore/XGB_gdbmedchem_ecfp_counts/model.pkl
molscore/data/models/RAScore/XGB_gdbmedchem_ecfp_counts/trails.csv
molscore/data/models/aizynth/__init__.py
molscore/data/models/boltz/__init__.py
molscore/data/models/chemprop/__init__.py
molscore/data/models/chemprop/chemprop.yml
molscore/data/models/chemprop/admet_ai/__init__.py
molscore/data/models/chemprop/admet_ai/admet_ai.yml
molscore/data/models/libinvent/__init__.py
molscore/data/models/libinvent/drd2.pkl
molscore/data/models/libinvent/lib-invent.yml
molscore/data/models/molopt/__init__.py
molscore/data/models/molopt/drd2.pkl
molscore/data/models/molopt/drd2_current.pkl
molscore/data/models/molopt/gsk3b.pkl
molscore/data/models/molopt/gsk3b_current.pkl
molscore/data/models/molopt/jnk3.pkl
molscore/data/models/molopt/jnk3_current.pkl
molscore/data/models/molopt/ms_molopt.yml
molscore/data/models/molopt/ms_molopt_current.yml
molscore/data/models/molskill/__init__.py
molscore/data/models/roshambo/__init__.py
molscore/data/models/roshambo/environment.yaml
molscore/data/structures/__init__.py
molscore/data/structures/4B05/4B05p_rec.mol2
molscore/data/structures/4B05/4B05p_rec.pdbqt
molscore/data/structures/4B05/AZD3839_rdkit.mol
molscore/data/structures/4B05/AZD3839_rdkit.sd
molscore/data/structures/4B05/__init__.py
molscore/data/structures/6A93/6A93p.pdb
molscore/data/structures/6A93/6A93p_3x32Cat.restr
molscore/data/structures/6A93/6A93p_rec.mol2
molscore/data/structures/6A93/6A93p_rec.pdb
molscore/data/structures/6A93/6A93p_risperidone.pdb
molscore/data/structures/6A93/6A93p_risperidone.sd
molscore/data/structures/6A93/6A93p_risperidone.sdf
molscore/data/structures/6A93/__init__.py
molscore/data/structures/6CM4/6CM4p.pdb
molscore/data/structures/6CM4/6CM4p_rec.mol2
molscore/data/structures/6CM4/6CM4p_rec.pdb
molscore/data/structures/6CM4/6CM4p_rec.pdbqt
molscore/data/structures/6CM4/6CM4p_risperidone.pdb
molscore/data/structures/6CM4/6CM4p_risperidone.pdbqt
molscore/data/structures/6CM4/6CM4p_risperidone.sd
molscore/data/structures/6CM4/6CM4p_risperidone.sdf
molscore/data/structures/6CM4/__init__.py
molscore/gui/README.txt
molscore/gui/__init__.py
molscore/gui/config.py
molscore/gui/molscore_config
molscore/gui/molscore_monitor
molscore/gui/monitor.py
molscore/gui/utils/__init__.py
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/admet_ai.py
molscore/scoring_functions/aizynthfinder.py
molscore/scoring_functions/align3d.py
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molscore/scoring_functions/external_server.py
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molscore/scoring_functions/legacy_qsar.py
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molscore/scoring_functions/pidgin.py
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molscore/scoring_functions/rascore_xgb.py
molscore/scoring_functions/rdock.py
molscore/scoring_functions/reaction_filter.py
molscore/scoring_functions/reinvent_svm.py
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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/README
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molscore/scoring_functions/SA_Score/fpscores.pkl.gz
molscore/scoring_functions/SA_Score/sascorer.py
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molscore/scoring_functions/gypsum_dl/ChemUtils.py
molscore/scoring_functions/gypsum_dl/MolContainer.py
molscore/scoring_functions/gypsum_dl/MolObjectHandling.py
molscore/scoring_functions/gypsum_dl/MyMol.py
molscore/scoring_functions/gypsum_dl/Parallelizer.py
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molscore/scoring_functions/gypsum_dl/Utils.py
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molscore/scoring_functions/gypsum_dl/Test/Tester.py
molscore/scoring_functions/gypsum_dl/Test/__init__.py
molscore/scoring_functions/gypsum_dl/Test/sample_molecules.json
molscore/scoring_functions/gypsum_dl/Test/sample_molecules.smi
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molscore/scoring_functions/gypsum_dl/molvs/LICENSE
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molscore/scoring_functions/gypsum_dl/molvs/__init__.py
molscore/scoring_functions/gypsum_dl/molvs/charge.py
molscore/scoring_functions/gypsum_dl/molvs/cli.py
molscore/scoring_functions/gypsum_dl/molvs/errors.py
molscore/scoring_functions/gypsum_dl/molvs/fragment.py
molscore/scoring_functions/gypsum_dl/molvs/metal.py
molscore/scoring_functions/gypsum_dl/molvs/normalize.py
molscore/scoring_functions/gypsum_dl/molvs/resonance.py
molscore/scoring_functions/gypsum_dl/molvs/standardize.py
molscore/scoring_functions/gypsum_dl/molvs/tautomer.py
molscore/scoring_functions/gypsum_dl/molvs/utils.py
molscore/scoring_functions/gypsum_dl/molvs/validate.py
molscore/scoring_functions/gypsum_dl/molvs/validations.py
molscore/scoring_functions/servers/__init__.py
molscore/scoring_functions/servers/admet_ai_server.py
molscore/scoring_functions/servers/base.py
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molscore/scoring_functions/servers/legacy_qsar_server.py
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molscore/scoring_functions/servers/pidgin_utils.py
molscore/scoring_functions/servers/rascore_server.py
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molscore/utils/aggregation_functions.py
molscore/utils/chem_utils.py
molscore/utils/diversity_filters.py
molscore/utils/mock_generator.py
molscore/utils/replay_buffer.py
molscore/utils/transformation_functions.py
molscore/utils/utils.py