LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.py
hotpot/__init__.py
hotpot/__main__.py
hotpot/__version__.py
hotpot/_cli.py
hotpot/calculator.py
hotpot/cheminfo/__init__.py
hotpot/cheminfo/bundle.py
hotpot/cheminfo/calculator.py
hotpot/cheminfo/call_thermo.py
hotpot/cheminfo/convert.py
hotpot/cheminfo/core.py
hotpot/cheminfo/core_utils.py
hotpot/cheminfo/crystal.py
hotpot/cheminfo/draw.py
hotpot/cheminfo/elements.py
hotpot/cheminfo/mol_statistics.py
hotpot/cheminfo/ob2chem.py
hotpot/cheminfo/obconvert.py
hotpot/cheminfo/org_compounds.py
hotpot/cheminfo/parse_smarts.py
hotpot/cheminfo/pubchem.py
hotpot/cheminfo/rdconvert.py
hotpot/cheminfo/rdworks.py
hotpot/cheminfo/solvents.py
hotpot/cheminfo/stereo.py
hotpot/cheminfo/AImodels/__init__.py
hotpot/cheminfo/AImodels/data_extract.py
hotpot/cheminfo/AImodels/artifacts/__init__.py
hotpot/cheminfo/AImodels/artifacts/cli.py
hotpot/cheminfo/AImodels/artifacts/errors.py
hotpot/cheminfo/AImodels/artifacts/manifest.py
hotpot/cheminfo/AImodels/artifacts/registry.py
hotpot/cheminfo/AImodels/artifacts/resolver.py
hotpot/cheminfo/AImodels/cbond/__init__.py
hotpot/cheminfo/AImodels/cbond/apply.py
hotpot/cheminfo/AImodels/cbond/cli.py
hotpot/cheminfo/AImodels/cbond/cli_doc.md
hotpot/cheminfo/AImodels/cbond/constants.py
hotpot/cheminfo/AImodels/cbond/runtime.py
hotpot/cheminfo/AImodels/cbond/deploy/__init__.py
hotpot/cheminfo/AImodels/cbond/deploy/cbond_infer_model.py
hotpot/cheminfo/AImodels/cbond/deploy/inspection.py
hotpot/cheminfo/AImodels/cbond/deploy/make_dynamic_onnx.py
hotpot/cheminfo/AImodels/cbond/deploy/models.py
hotpot/cheminfo/AImodels/cbond/onnx/README.md
hotpot/cheminfo/AImodels/cbond/onnx/manifest.json
hotpot/cheminfo/AImodels/mca/__init__.py
hotpot/cheminfo/AImodels/mca/api.py
hotpot/cheminfo/AImodels/mca/cli.py
hotpot/cheminfo/AImodels/mca/cli_doc.md
hotpot/cheminfo/AImodels/mca/conformer.py
hotpot/cheminfo/AImodels/mca/featurizer.py
hotpot/cheminfo/AImodels/mca/graph_adapter.py
hotpot/cheminfo/AImodels/mca/model_store.py
hotpot/cheminfo/AImodels/mca/result_types.py
hotpot/cheminfo/AImodels/mca/runtime.py
hotpot/cheminfo/AImodels/mca/site_detection.py
hotpot/cheminfo/AImodels/mca/models/README.md
hotpot/cheminfo/AImodels/mca/models/manifest.json
hotpot/cheminfo/ChemData/ElementProperties.json
hotpot/cheminfo/ChemData/ideal_bond_length.json
hotpot/cheminfo/ChemData/MolFragTemplate/FragDef.json
hotpot/cheminfo/ChemData/MolFragTemplate/phosphonic_acid.json
hotpot/cheminfo/ChemData/MolFrameTemplate/PhenBipyDerived.json
hotpot/cheminfo/ChemData/StructQueryTemplate/H_carbon.json
hotpot/cheminfo/ChemData/StructQueryTemplate/sulfonic_acid.json
hotpot/cheminfo/ChemData/coformers/(+)-camphoric_acid.mol2
hotpot/cheminfo/ChemData/coformers/(-)-camphorsulfonic_acid.mol2
hotpot/cheminfo/ChemData/coformers/1-hydroxyethylidene-1,1-diphosphonic_acid.mol2
hotpot/cheminfo/ChemData/coformers/2-amino-5-methylbenzoic_acid.mol2
hotpot/cheminfo/ChemData/coformers/3-methylpyridine.mol2
hotpot/cheminfo/ChemData/coformers/4-acetamidobenzoic_acid.mol2
hotpot/cheminfo/ChemData/coformers/4-aminobenzoic_acid.mol2
hotpot/cheminfo/ChemData/coformers/4-hydroxybenzoic_acid.mol2
hotpot/cheminfo/ChemData/coformers/D-alanine.mol2
hotpot/cheminfo/ChemData/coformers/D-glucuronic_acid.mol2
hotpot/cheminfo/ChemData/coformers/D-pantothenol.mol2
hotpot/cheminfo/ChemData/coformers/EDTA.mol2
hotpot/cheminfo/ChemData/coformers/L-arginine.mol2
hotpot/cheminfo/ChemData/coformers/L-aspartic_acid.mol2
hotpot/cheminfo/ChemData/coformers/L-aspartic_acid_z.mol2
hotpot/cheminfo/ChemData/coformers/L-glutamic_acid.mol2
hotpot/cheminfo/ChemData/coformers/L-glutamic_acid_z.mol2
hotpot/cheminfo/ChemData/coformers/L-glutamine.mol2
hotpot/cheminfo/ChemData/coformers/L-glutathione.mol2
hotpot/cheminfo/ChemData/coformers/L-lactic_acid.mol2
hotpot/cheminfo/ChemData/coformers/L-leucine.mol2
hotpot/cheminfo/ChemData/coformers/L-mandelic_acid.mol2
hotpot/cheminfo/ChemData/coformers/L-methionine.mol2
hotpot/cheminfo/ChemData/coformers/L-phenylalanine.mol2
hotpot/cheminfo/ChemData/coformers/L-proline.mol2
hotpot/cheminfo/ChemData/coformers/L-serine.mol2
hotpot/cheminfo/ChemData/coformers/L-tartaric_acid.mol2
hotpot/cheminfo/ChemData/coformers/L-tryptophan.mol2
hotpot/cheminfo/ChemData/coformers/L-tyrosine.mol2
hotpot/cheminfo/ChemData/coformers/N-ethylacetamide.mol2
hotpot/cheminfo/ChemData/coformers/acesulfame.mol2
hotpot/cheminfo/ChemData/coformers/acetic_acid.mol2
hotpot/cheminfo/ChemData/coformers/acetophenone_oxime.mol2
hotpot/cheminfo/ChemData/coformers/acetylenedicarboxylic_acid.mol2
hotpot/cheminfo/ChemData/coformers/adipic_acid.mol2
hotpot/cheminfo/ChemData/coformers/alitame.mol2
hotpot/cheminfo/ChemData/coformers/apigenin.mol2
hotpot/cheminfo/ChemData/coformers/azelaic_acid.mol2
hotpot/cheminfo/ChemData/coformers/benzoic_acid.mol2
hotpot/cheminfo/ChemData/coformers/biotin.mol2
hotpot/cheminfo/ChemData/coformers/caprolactam.mol2
hotpot/cheminfo/ChemData/coformers/capsaicin.mol2
hotpot/cheminfo/ChemData/coformers/cholic_acid.mol2
hotpot/cheminfo/ChemData/coformers/citric_acid.mol2
hotpot/cheminfo/ChemData/coformers/ethylparaben.mol2
hotpot/cheminfo/ChemData/coformers/folic_acid.mol2
hotpot/cheminfo/ChemData/coformers/fumaric_acid.mol2
hotpot/cheminfo/ChemData/coformers/gentisic_acid.mol2
hotpot/cheminfo/ChemData/coformers/glutaric_acid.mol2
hotpot/cheminfo/ChemData/coformers/glycine.mol2
hotpot/cheminfo/ChemData/coformers/glycolic_acid.mol2
hotpot/cheminfo/ChemData/coformers/hesperetin.mol2
hotpot/cheminfo/ChemData/coformers/hippuric_acid.mol2
hotpot/cheminfo/ChemData/coformers/hydrocinnamic_acid.mol2
hotpot/cheminfo/ChemData/coformers/imidazole.mol2
hotpot/cheminfo/ChemData/coformers/isonicotinamide.mol2
hotpot/cheminfo/ChemData/coformers/ketoglutaric_acid.mol2
hotpot/cheminfo/ChemData/coformers/lactobionic_acid.mol2
hotpot/cheminfo/ChemData/coformers/lactose.mol2
hotpot/cheminfo/ChemData/coformers/maleic_acid.mol2
hotpot/cheminfo/ChemData/coformers/malic_acid.mol2
hotpot/cheminfo/ChemData/coformers/malonic_acid.mol2
hotpot/cheminfo/ChemData/coformers/maltitol.mol2
hotpot/cheminfo/ChemData/coformers/mannitol.mol2
hotpot/cheminfo/ChemData/coformers/methanesulfonic_acid.mol2
hotpot/cheminfo/ChemData/coformers/methylparaben.mol2
hotpot/cheminfo/ChemData/coformers/monobutyrin.mol2
hotpot/cheminfo/ChemData/coformers/nicotinamide.mol2
hotpot/cheminfo/ChemData/coformers/oxalic_acid.mol2
hotpot/cheminfo/ChemData/coformers/pamoic_acid.mol2
hotpot/cheminfo/ChemData/coformers/phthalamide.mol2
hotpot/cheminfo/ChemData/coformers/pimelic_acid.mol2
hotpot/cheminfo/ChemData/coformers/piperazine.mol2
hotpot/cheminfo/ChemData/coformers/propylparaben.mol2
hotpot/cheminfo/ChemData/coformers/pyrazine.mol2
hotpot/cheminfo/ChemData/coformers/riboflavin.mol2
hotpot/cheminfo/ChemData/coformers/saccharin.mol2
hotpot/cheminfo/ChemData/coformers/sorbic_acid.mol2
hotpot/cheminfo/ChemData/coformers/suberic_acid.mol2
hotpot/cheminfo/ChemData/coformers/succinic_acid.mol2
hotpot/cheminfo/ChemData/coformers/t-butylamine.mol2
hotpot/cheminfo/ChemData/coformers/t-butylhydroxyanisole.mol2
hotpot/cheminfo/ChemData/coformers/theophylline.mol2
hotpot/cheminfo/ChemData/coformers/thymidine.mol2
hotpot/cheminfo/ChemData/coformers/triphenylacetic_acid.mol2
hotpot/cheminfo/ChemData/coformers/urea.mol2
hotpot/cheminfo/ChemData/coformers/valerolactam.mol2
hotpot/cheminfo/ChemData/coformers/xanthine.mol2
hotpot/cheminfo/ChemData/solvent/1,1,1-trichloroethane.mol2
hotpot/cheminfo/ChemData/solvent/1,1,1-trifluroethanol.mol2
hotpot/cheminfo/ChemData/solvent/1,1,2-trichloroethene.mol2
hotpot/cheminfo/ChemData/solvent/1,1-dichloroethene.mol2
hotpot/cheminfo/ChemData/solvent/1,1-diethoxypropane.mol2
hotpot/cheminfo/ChemData/solvent/1,1-dimethoxymethane.mol2
hotpot/cheminfo/ChemData/solvent/1,2-dichloroethane.mol2
hotpot/cheminfo/ChemData/solvent/1,2-dichloroethene.mol2
hotpot/cheminfo/ChemData/solvent/1,2-dimethoxyethane.mol2
hotpot/cheminfo/ChemData/solvent/1,4-dioxane.mol2
hotpot/cheminfo/ChemData/solvent/1-butanol.mol2
hotpot/cheminfo/ChemData/solvent/1-pentanol.mol2
hotpot/cheminfo/ChemData/solvent/1-propanol.mol2
hotpot/cheminfo/ChemData/solvent/2,2-dimethoxypropane.mol2
hotpot/cheminfo/ChemData/solvent/2-butanol.mol2
hotpot/cheminfo/ChemData/solvent/2-ethoxyethanol.mol2
hotpot/cheminfo/ChemData/solvent/2-methoxyethanol.mol2
hotpot/cheminfo/ChemData/solvent/2-methyl-1-propanol.mol2
hotpot/cheminfo/ChemData/solvent/2-methyltetrahydrofuran.mol2
hotpot/cheminfo/ChemData/solvent/3-methyl-1-butanol.mol2
hotpot/cheminfo/ChemData/solvent/DCM.mol2
hotpot/cheminfo/ChemData/solvent/DMF.mol2
hotpot/cheminfo/ChemData/solvent/DMSO.mol2
hotpot/cheminfo/ChemData/solvent/N,N-dimethylacetamide.mol2
hotpot/cheminfo/ChemData/solvent/N-methylpyrrolidone.mol2
hotpot/cheminfo/ChemData/solvent/THF.mol2
hotpot/cheminfo/ChemData/solvent/acetic_acid.mol2
hotpot/cheminfo/ChemData/solvent/acetone.mol2
hotpot/cheminfo/ChemData/solvent/acetonitrile.mol2
hotpot/cheminfo/ChemData/solvent/benzene.mol2
hotpot/cheminfo/ChemData/solvent/butylacetate.mol2
hotpot/cheminfo/ChemData/solvent/carbon_tetrachloride.mol2
hotpot/cheminfo/ChemData/solvent/chlorobenzene.mol2
hotpot/cheminfo/ChemData/solvent/chloroform.mol2
hotpot/cheminfo/ChemData/solvent/cumene.mol2
hotpot/cheminfo/ChemData/solvent/cyclohexane.mol2
hotpot/cheminfo/ChemData/solvent/diethylether.mol2
hotpot/cheminfo/ChemData/solvent/diisopropylamine.mol2
hotpot/cheminfo/ChemData/solvent/ethanol.mol2
hotpot/cheminfo/ChemData/solvent/ethyl_formate.mol2
hotpot/cheminfo/ChemData/solvent/ethylacetate.mol2
hotpot/cheminfo/ChemData/solvent/ethyleneglycol.mol2
hotpot/cheminfo/ChemData/solvent/formamide.mol2
hotpot/cheminfo/ChemData/solvent/formic_acid.mol2
hotpot/cheminfo/ChemData/solvent/heptane.mol2
hotpot/cheminfo/ChemData/solvent/hexane.mol2
hotpot/cheminfo/ChemData/solvent/isobutyl_acetate.mol2
hotpot/cheminfo/ChemData/solvent/isooctane.mol2
hotpot/cheminfo/ChemData/solvent/isopropanol.mol2
hotpot/cheminfo/ChemData/solvent/isopropylacetate.mol2
hotpot/cheminfo/ChemData/solvent/isopropylether.mol2
hotpot/cheminfo/ChemData/solvent/meta-xylene.mol2
hotpot/cheminfo/ChemData/solvent/methanol.mol2
hotpot/cheminfo/ChemData/solvent/methoxybenzene.mol2
hotpot/cheminfo/ChemData/solvent/methylacetate.mol2
hotpot/cheminfo/ChemData/solvent/methylbutylketone.mol2
hotpot/cheminfo/ChemData/solvent/methylcyclohexane.mol2
hotpot/cheminfo/ChemData/solvent/methylethylketone.mol2
hotpot/cheminfo/ChemData/solvent/methylisobutylketone.mol2
hotpot/cheminfo/ChemData/solvent/methylisopropylketone.mol2
hotpot/cheminfo/ChemData/solvent/morpholine.mol2
hotpot/cheminfo/ChemData/solvent/nitromethane.mol2
hotpot/cheminfo/ChemData/solvent/ortho-xylene.mol2
hotpot/cheminfo/ChemData/solvent/para-xylene.mol2
hotpot/cheminfo/ChemData/solvent/pentane.mol2
hotpot/cheminfo/ChemData/solvent/propylacetate.mol2
hotpot/cheminfo/ChemData/solvent/pyridine.mol2
hotpot/cheminfo/ChemData/solvent/sulfolane.mol2
hotpot/cheminfo/ChemData/solvent/t-butylmethylether.mol2
hotpot/cheminfo/ChemData/solvent/tetralin.mol2
hotpot/cheminfo/ChemData/solvent/toluene.mol2
hotpot/cheminfo/ChemData/solvent/trichloroacetic_acid.mol2
hotpot/cheminfo/ChemData/solvent/trifluoroacetic_acid.mol2
hotpot/cheminfo/ChemData/solvent/water.mol2
hotpot/cheminfo/MolProps/__init__.py
hotpot/cheminfo/MolProps/sol_med_prop.py
hotpot/cheminfo/_clib/__init__.py
hotpot/cheminfo/_clib/atom.py
hotpot/cheminfo/_io/__init__.py
hotpot/cheminfo/_io/_io.py
hotpot/cheminfo/_io/g16.py
hotpot/cheminfo/_io/xtb.py
hotpot/cheminfo/forcefields/__init__.py
hotpot/cheminfo/forcefields/acceptance.py
hotpot/cheminfo/forcefields/attempts.py
hotpot/cheminfo/forcefields/auto.py
hotpot/cheminfo/forcefields/backend.py
hotpot/cheminfo/forcefields/cli.py
hotpot/cheminfo/forcefields/cli_doc.md
hotpot/cheminfo/forcefields/contracts.py
hotpot/cheminfo/forcefields/coordinates.py
hotpot/cheminfo/forcefields/coordination.py
hotpot/cheminfo/forcefields/ff.py
hotpot/cheminfo/forcefields/ligand.py
hotpot/cheminfo/forcefields/native.py
hotpot/cheminfo/forcefields/native_adapters.py
hotpot/cheminfo/forcefields/native_packing.py
hotpot/cheminfo/forcefields/native_reports.py
hotpot/cheminfo/forcefields/optimizer.py
hotpot/cheminfo/forcefields/repair.py
hotpot/cheminfo/forcefields/settings.py
hotpot/cheminfo/forcefields/topology.py
hotpot/cheminfo/forcefields/trajectory.py
hotpot/cheminfo/forcefields/workers.py
hotpot/cheminfo/forcefields/workflows.py
hotpot/cheminfo/forcefields/working_copy.py
hotpot/cheminfo/forcefields/_native/bindings.cpp
hotpot/cheminfo/forcefields/_native/bindings.hpp
hotpot/cheminfo/forcefields/_native/contracts.cpp
hotpot/cheminfo/forcefields/_native/contracts.hpp
hotpot/cheminfo/forcefields/_native/coordination_stage.cpp
hotpot/cheminfo/forcefields/_native/coordination_stage.hpp
hotpot/cheminfo/forcefields/_native/defaults.hpp
hotpot/cheminfo/forcefields/_native/internal_helpers.hpp
hotpot/cheminfo/forcefields/_native/optimization_stage.cpp
hotpot/cheminfo/forcefields/_native/optimization_stage.hpp
hotpot/cheminfo/forcefields/_native/placement_candidates.cpp
hotpot/cheminfo/forcefields/_native/placement_candidates.hpp
hotpot/cheminfo/forcefields/_native/placement_engine.cpp
hotpot/cheminfo/forcefields/_native/placement_engine.hpp
hotpot/cheminfo/forcefields/_native/placement_evidence.hpp
hotpot/cheminfo/forcefields/_native/placement_policy.cpp
hotpot/cheminfo/forcefields/_native/placement_policy.hpp
hotpot/cheminfo/forcefields/_native/radii.cpp
hotpot/cheminfo/forcefields/_native/radii.hpp
hotpot/cheminfo/forcefields/_native/session_optimization.cpp
hotpot/cheminfo/forcefields/_native/session_optimization.hpp
hotpot/cheminfo/forcefields/_native/stage_contracts.cpp
hotpot/cheminfo/forcefields/_native/stage_contracts.hpp
hotpot/cheminfo/forcefields/_native/structure_session.cpp
hotpot/cheminfo/forcefields/_native/structure_session.hpp
hotpot/cheminfo/forcefields/_native/structure_session_internal.hpp
hotpot/cheminfo/forcefields/_native/target_selection.cpp
hotpot/cheminfo/forcefields/_native/target_selection.hpp
hotpot/cheminfo/forcefields/_native/topology_workspace.cpp
hotpot/cheminfo/forcefields/_native/topology_workspace.hpp
hotpot/cheminfo/forcefields/_native/trajectory.cpp
hotpot/cheminfo/forcefields/_native/trajectory.hpp
hotpot/cheminfo/forcefields/_native/untangling_engine.cpp
hotpot/cheminfo/forcefields/_native/untangling_engine.hpp
hotpot/cheminfo/forcefields/_native/workflow_stage.cpp
hotpot/cheminfo/forcefields/_native/workflow_stage.hpp
hotpot/cheminfo/geometry/README.md
hotpot/cheminfo/geometry/README.zh.md
hotpot/cheminfo/geometry/__init__.py
hotpot/cheminfo/geometry/_geometry_native.pyi
hotpot/cheminfo/geometry/convert.py
hotpot/cheminfo/geometry/native.py
hotpot/cheminfo/geometry/object.py
hotpot/cheminfo/geometry/relation.py
hotpot/cheminfo/geometry/settings.py
hotpot/cheminfo/geometry/_native/batch.cpp
hotpot/cheminfo/geometry/_native/batch.hpp
hotpot/cheminfo/geometry/_native/bindings.cpp
hotpot/cheminfo/geometry/_native/construction.cpp
hotpot/cheminfo/geometry/_native/construction.hpp
hotpot/cheminfo/geometry/_native/cycle_surface.cpp
hotpot/cheminfo/geometry/_native/cycle_surface.hpp
hotpot/cheminfo/geometry/_native/defaults.hpp
hotpot/cheminfo/geometry/_native/nonplanar_segment.cpp
hotpot/cheminfo/geometry/_native/nonplanar_segment.hpp
hotpot/cheminfo/geometry/_native/nonplanar_surface.cpp
hotpot/cheminfo/geometry/_native/nonplanar_surface.hpp
hotpot/cheminfo/geometry/_native/planar_predicates.cpp
hotpot/cheminfo/geometry/_native/planar_predicates.hpp
hotpot/cheminfo/geometry/_native/prepared_cycle.cpp
hotpot/cheminfo/geometry/_native/prepared_cycle.hpp
hotpot/cheminfo/geometry/_native/primitives.cpp
hotpot/cheminfo/geometry/_native/primitives.hpp
hotpot/cheminfo/geometry/_native/segment_cycle.cpp
hotpot/cheminfo/geometry/_native/segment_cycle.hpp
hotpot/cheminfo/geometry/_native/spatial.cpp
hotpot/cheminfo/geometry/_native/spatial.hpp
hotpot/cheminfo/geometry/_native/tolerances.hpp
hotpot/cheminfo/geometry/_native/triangle_predicates.cpp
hotpot/cheminfo/geometry/_native/triangle_predicates.hpp
hotpot/cheminfo/geometry/_native/types.hpp
hotpot/cheminfo/geometry/_native/vector_math.hpp
hotpot/cheminfo/graph/README.md
hotpot/cheminfo/graph/__init__.py
hotpot/cheminfo/graph/_relevant_cycles.pyi
hotpot/cheminfo/graph/cycles.py
hotpot/cheminfo/graph/matrix.py
hotpot/cheminfo/graph/spectrum.py
hotpot/cheminfo/graph/traversal.py
hotpot/cheminfo/graph/_native/LICENSE.RingDecomposerLib
hotpot/cheminfo/graph/_native/THIRD_PARTY_NOTICES.md
hotpot/cheminfo/graph/_native/bindings.cpp
hotpot/cheminfo/graph/_native/relevant_cycles.cpp
hotpot/cheminfo/graph/_native/relevant_cycles.hpp
hotpot/cheminfo/kekulize/Kekulize.md
hotpot/cheminfo/kekulize/__init__.py
hotpot/cheminfo/kekulize/_protocols.py
hotpot/cheminfo/kekulize/aromaticity.py
hotpot/cheminfo/kekulize/assignment.py
hotpot/cheminfo/kekulize/settings.py
hotpot/cheminfo/kekulize/workflow.py
hotpot/cheminfo/mol_assemble/__init__.py
hotpot/cheminfo/mol_assemble/action_func.py
hotpot/cheminfo/mol_assemble/assembler.py
hotpot/cheminfo/mol_assemble/fragment.py
hotpot/cheminfo/obWrappers/README.md
hotpot/cheminfo/obWrappers/README.zh.md
hotpot/cheminfo/obWrappers/__init__.py
hotpot/cheminfo/obWrappers/_ob_native.pyi
hotpot/cheminfo/obWrappers/builder.py
hotpot/cheminfo/obWrappers/checks.py
hotpot/cheminfo/obWrappers/contracts.py
hotpot/cheminfo/obWrappers/forcefield.py
hotpot/cheminfo/obWrappers/native.py
hotpot/cheminfo/obWrappers/operation.py
hotpot/cheminfo/obWrappers/packing.py
hotpot/cheminfo/obWrappers/registry.py
hotpot/cheminfo/obWrappers/reports.py
hotpot/cheminfo/obWrappers/settings.py
hotpot/cheminfo/obWrappers/_native/defaults.hpp
hotpot/cheminfo/obWrappers/_native/degenerate_torsion.cpp
hotpot/cheminfo/obWrappers/_native/molecule_data.cpp
hotpot/cheminfo/obWrappers/_native/molecule_data.hpp
hotpot/cheminfo/obWrappers/_native/native_bindings.cpp
hotpot/cheminfo/obWrappers/_native/native_engine.cpp
hotpot/cheminfo/obWrappers/_native/native_engine.hpp
hotpot/cheminfo/obWrappers/_native/openbabel_adapter.cpp
hotpot/cheminfo/obWrappers/_native/openbabel_adapter.hpp
hotpot/cheminfo/obWrappers/_native/optimization_checks.cpp
hotpot/cheminfo/obWrappers/_native/optimization_checks.hpp
hotpot/cheminfo/obWrappers/_native/optimization_controller.cpp
hotpot/cheminfo/obWrappers/_native/optimization_controller.hpp
hotpot/cheminfo/obWrappers/_native/optimization_operation.cpp
hotpot/cheminfo/obWrappers/_native/optimization_operation.hpp
hotpot/cheminfo/obWrappers/_native/phosphorus_builder.cpp
hotpot/cheminfo/obWrappers/_native/python_errors.hpp
hotpot/cheminfo/obWrappers/_native/registry.cpp
hotpot/cheminfo/obWrappers/_native/registry.hpp
hotpot/cheminfo/obWrappers/_native/rules.hpp
hotpot/cheminfo/search/__init__.py
hotpot/cheminfo/search/_logic.py
hotpot/cheminfo/search/_logic_tuple.py
hotpot/cheminfo/search/_smarts.py
hotpot/cheminfo/search/_smarts_syntax.py
hotpot/cheminfo/search/errors.py
hotpot/cheminfo/search/fields.py
hotpot/cheminfo/search/logic.py
hotpot/cheminfo/search/logic2.py
hotpot/cheminfo/search/match_func.py
hotpot/cheminfo/search/search.py
hotpot/cheminfo/search/semantics.py
hotpot/cheminfo/search/smarts.py
hotpot/cheminfo/search/smarts_parser/__init__.py
hotpot/cheminfo/search/smarts_parser/lexer.py
hotpot/cheminfo/search/smarts_parser/parser.py
hotpot/cheminfo/search/smarts_parser/tonx.py
hotpot/dataset/__init__.py
hotpot/dataset/utils.py
hotpot/dataset/ChemData/SMILES.txt
hotpot/dataset/ChemData/SMILES_med.txt
hotpot/dataset/ChemData/filled_electric.xlsx
hotpot/dataset/ChemData/logβ1.xlsx
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