CHANGES.txt
LICENSE
MANIFEST.in
README.rst
pyproject.toml
requirements.txt
pwchem/__init__.py
pwchem/bibtex.py
pwchem/constants.py
pwchem/protocols.conf
pwchem/pwchem_logo.png
pwchem/version.py
pwchem/objects/__init__.py
pwchem/objects/base.py
pwchem/objects/reactions.py
pwchem/protocols/__init__.py
pwchem/protocols/Databases/protocol_ZINC_filter.py
pwchem/protocols/Databases/protocol_fetch_ligands.py
pwchem/protocols/Databases/protocol_import_setOfDatabaseIDs.py
pwchem/protocols/Databases/protocol_smallMol_identify.py
pwchem/protocols/Databases/protocol_uniprot_crossref.py
pwchem/protocols/General/protocol_add_attribute.py
pwchem/protocols/General/protocol_converter.py
pwchem/protocols/General/protocol_export_csv.py
pwchem/protocols/General/protocol_operate_libraries.py
pwchem/protocols/General/protocol_operate_set.py
pwchem/protocols/General/protocol_pymol.py
pwchem/protocols/General/protocol_ranx_fuse.py
pwchem/protocols/MolecularDynamics/protocol_parametrize_ligand.py
pwchem/protocols/Sequences/protocol_calculate_conservation.py
pwchem/protocols/Sequences/protocol_combineScores_sequence_roi.py
pwchem/protocols/Sequences/protocol_define_multiepitope.py
pwchem/protocols/Sequences/protocol_define_sequence_roi.py
pwchem/protocols/Sequences/protocol_define_sequences.py
pwchem/protocols/Sequences/protocol_extract_attribute_ROIs.py
pwchem/protocols/Sequences/protocol_generate_variants.py
pwchem/protocols/Sequences/protocol_import_sequence_roi.py
pwchem/protocols/Sequences/protocol_import_setOfSequences.py
pwchem/protocols/Sequences/protocol_import_variants.py
pwchem/protocols/Sequences/protocol_map_attribute_to_sequence_ROIs.py
pwchem/protocols/Sequences/protocol_map_sequence_structure_ROIs.py
pwchem/protocols/Sequences/protocol_modify_multiepitope.py
pwchem/protocols/Sequences/protocol_multipleSequence_alignment.py
pwchem/protocols/Sequences/protocol_operate_sequence_rois.py
pwchem/protocols/Sequences/protocol_optimize_multiepitope.py
pwchem/protocols/Sequences/protocol_pairWise_alignment.py
pwchem/protocols/VirtualDrugScreening/protocol_ADME_filter.py
pwchem/protocols/VirtualDrugScreening/protocol_PAINS_filter.py
pwchem/protocols/VirtualDrugScreening/protocol_calculate_SASA.py
pwchem/protocols/VirtualDrugScreening/protocol_consensus_docking.py
pwchem/protocols/VirtualDrugScreening/protocol_consensus_structROIs.py
pwchem/protocols/VirtualDrugScreening/protocol_define_contact_structROIs.py
pwchem/protocols/VirtualDrugScreening/protocol_define_manual_structROIs.py
pwchem/protocols/VirtualDrugScreening/protocol_drawSmallMol.py
pwchem/protocols/VirtualDrugScreening/protocol_extract_interactingMols.py
pwchem/protocols/VirtualDrugScreening/protocol_extract_ligands.py
pwchem/protocols/VirtualDrugScreening/protocol_import_molecules_library.py
pwchem/protocols/VirtualDrugScreening/protocol_import_smallMolecules.py
pwchem/protocols/VirtualDrugScreening/protocol_ligand_filter.py
pwchem/protocols/VirtualDrugScreening/protocol_ligand_fingerprints.py
pwchem/protocols/VirtualDrugScreening/protocol_ligand_preparation.py
pwchem/protocols/VirtualDrugScreening/protocol_oddt_descriptors.py
pwchem/protocols/VirtualDrugScreening/protocol_pharmacophore_filtering.py
pwchem/protocols/VirtualDrugScreening/protocol_pharmacophore_generation.py
pwchem/protocols/VirtualDrugScreening/protocol_pharmacophore_modification.py
pwchem/protocols/VirtualDrugScreening/protocol_rank_docking_score.py
pwchem/protocols/VirtualDrugScreening/protocol_rdkit_ligand_preparation.py
pwchem/protocols/VirtualDrugScreening/protocol_receptor_preparation.py
pwchem/protocols/VirtualDrugScreening/protocol_rmsd_dockings.py
pwchem/protocols/VirtualDrugScreening/protocol_score_dockings.py
pwchem/protocols/VirtualDrugScreening/protocol_scores_correlation.py
pwchem/protocols/VirtualDrugScreening/protocol_shape_filtering.py
pwchem/scripts/ADME_script.py
pwchem/scripts/ChEMBL_accession.py
pwchem/scripts/RDKit_PAINS_script.py
pwchem/scripts/descriptors_docking_oddt.py
pwchem/scripts/fingerprint_filtering.py
pwchem/scripts/ligand_filter_script.py
pwchem/scripts/ligand_preparation_script.py
pwchem/scripts/mdtraj_IO.py
pwchem/scripts/mdtraj_analysis.py
pwchem/scripts/obabel_IO.py
pwchem/scripts/pharmacophore_filtering.py
pwchem/scripts/pharmacophore_generation.py
pwchem/scripts/ranx_fusion.py
pwchem/scripts/rdkit_IO.py
pwchem/scripts/rdkit_addHydrogens.py
pwchem/scripts/scores_docking_oddt.py
pwchem/scripts/shape_distances_script.py
pwchem/scripts/utils.py
pwchem/tests/__init__.py
pwchem/tests/tests_attributes.py
pwchem/tests/tests_databases.py
pwchem/tests/tests_docking.py
pwchem/tests/tests_epitopes.py
pwchem/tests/tests_general.py
pwchem/tests/tests_imports.py
pwchem/tests/tests_ligand_filtering.py
pwchem/tests/tests_pharmacophores.py
pwchem/tests/tests_preparations.py
pwchem/tests/tests_sequences.py
pwchem/tests/tests_structROIs.py
pwchem/utils/__init__.py
pwchem/utils/scriptUtils.py
pwchem/utils/showRaptorXResults.py
pwchem/utils/showZLPredictResults.py
pwchem/utils/utils.py
pwchem/utils/utilsDEAP.py
pwchem/utils/utilsFasta.py
pwchem/utils/utilsViewer.py
pwchem/viewers/__init__.py
pwchem/viewers/viewer_pharmacophore.py
pwchem/viewers/viewer_pockets.py
pwchem/viewers/viewer_smallMols.py
pwchem/viewers/viewer_structure_attributes.py
pwchem/viewers/viewers_MD.py
pwchem/viewers/viewers_data.py
pwchem/viewers/viewers_sequences.py
pwchem/wizards/__init__.py
pwchem/wizards/wizard_consensus_viewer.py
pwchem/wizards/wizard_listing.py
pwchem/wizards/wizard_pharm.py
pwchem/wizards/wizard_radius.py
pwchem/wizards/wizard_selectVariants.py
pwchem/wizards/wizard_select_attribute.py
pwchem/wizards/wizard_select_chain.py
scipion_chem.egg-info/PKG-INFO
scipion_chem.egg-info/SOURCES.txt
scipion_chem.egg-info/dependency_links.txt
scipion_chem.egg-info/entry_points.txt
scipion_chem.egg-info/requires.txt
scipion_chem.egg-info/top_level.txt