LICENSE
MANIFEST.in
README.md
build_inchi.py
pyproject.toml
setup.py
chython/__init__.py
chython/_functions.py
chython/exceptions.py
chython.egg-info/PKG-INFO
chython.egg-info/SOURCES.txt
chython.egg-info/dependency_links.txt
chython.egg-info/requires.txt
chython.egg-info/top_level.txt
chython/chemistry/__init__.py
chython/chemistry/_abbreviations.py
chython/chemistry/_canonicalize.py
chython/chemistry/_counts.py
chython/chemistry/_crippen.py
chython/chemistry/_hydrogens.py
chython/chemistry/_implicit.py
chython/chemistry/_isomers.py
chython/chemistry/_maccs.py
chython/chemistry/_organometallics.py
chython/chemistry/_perceive.py
chython/chemistry/_pharmacophore.py
chython/chemistry/_protomers.py
chython/chemistry/_qed.py
chython/chemistry/_residues.py
chython/chemistry/_resonance.py
chython/chemistry/_salts.py
chython/chemistry/_saturate.py
chython/chemistry/_smarts.py
chython/chemistry/_standardize.py
chython/chemistry/_tables.py
chython/chemistry/_tpsa.py
chython/chemistry/tables/abbreviations.tsv
chython/chemistry/tables/acids.tsv
chython/chemistry/tables/covalent_radii.tsv
chython/chemistry/tables/crippen.tsv
chython/chemistry/tables/hbond.tsv
chython/chemistry/tables/maccs.tsv
chython/chemistry/tables/maccs_corpus.tsv
chython/chemistry/tables/pharmacophore.tsv
chython/chemistry/tables/qed_alerts.tsv
chython/chemistry/tables/residues.tsv
chython/chemistry/tables/resonance.tsv
chython/chemistry/tables/rotatable.tsv
chython/chemistry/tables/salts.tsv
chython/chemistry/tables/standardize_groups.tsv
chython/chemistry/tables/standardize_metals.tsv
chython/chemistry/tables/sybyl_types.tsv
chython/chemistry/tables/tpsa.tsv
chython/chemistry/test/__init__.py
chython/chemistry/test/_corpus.py
chython/chemistry/test/_oracle.py
chython/chemistry/test/gen_standardize_rules.py
chython/chemistry/test/test_abbreviations.py
chython/chemistry/test/test_acids_tsv.py
chython/chemistry/test/test_canonicalize.py
chython/chemistry/test/test_counts.py
chython/chemistry/test/test_covalent_radii_tsv.py
chython/chemistry/test/test_crippen.py
chython/chemistry/test/test_crippen_tsv.py
chython/chemistry/test/test_dependency_direction.py
chython/chemistry/test/test_featurizer_injection.py
chython/chemistry/test/test_featurizer_tables_lazy.py
chython/chemistry/test/test_isomers.py
chython/chemistry/test/test_maccs.py
chython/chemistry/test/test_maccs_corpus.py
chython/chemistry/test/test_maccs_tsv.py
chython/chemistry/test/test_organometallics.py
chython/chemistry/test/test_perceive.py
chython/chemistry/test/test_pharmacophore.py
chython/chemistry/test/test_protomers.py
chython/chemistry/test/test_qed.py
chython/chemistry/test/test_qed_alerts_tsv.py
chython/chemistry/test/test_reaction_hydrogen_repair.py
chython/chemistry/test/test_reaction_passes.py
chython/chemistry/test/test_residues.py
chython/chemistry/test/test_resonance.py
chython/chemistry/test/test_resonance_tsv.py
chython/chemistry/test/test_salts.py
chython/chemistry/test/test_saturate.py
chython/chemistry/test/test_smarts.py
chython/chemistry/test/test_standardize_differential.py
chython/chemistry/test/test_standardize_groups_port.py
chython/chemistry/test/test_standardize_overvalent_nitrogen.py
chython/chemistry/test/test_standardize_rules_examples.py
chython/chemistry/test/test_standardize_rules_merges.py
chython/chemistry/test/test_standardize_rules_tsv.py
chython/chemistry/test/test_thiele_is_single_purpose.py
chython/chemistry/test/test_tpsa.py
chython/chemistry/test/test_tpsa_tsv.py
chython/chemistry/test/test_valence_report.py
chython/chemistry/test/test_z_translation.py
chython/core/RULES.md
chython/core/__init__.py
chython/core/_canonical.pxi
chython/core/_core.pyx
chython/core/_descriptors.pxi
chython/core/_elements.pxi
chython/core/_facade.py
chython/core/_features.pxi
chython/core/_fingerprints.pxi
chython/core/_hydrogens.pxi
chython/core/_inchi.pxi
chython/core/_isomorphism.pxi
chython/core/_kekule.pxi
chython/core/_log.py
chython/core/_ml.pxi
chython/core/_molecule_arena.pxi
chython/core/_molecule_container.pxi
chython/core/_molecule_topology.pxi
chython/core/_molecule_views.pxi
chython/core/_morgan.pxi
chython/core/_pach.pxi
chython/core/_pach3.pxi
chython/core/_query_arena.pxi
chython/core/_query_boxes.pxi
chython/core/_query_container.pxi
chython/core/_query_seal.pxi
chython/core/_reaction_passes.py
chython/core/_rings.pxi
chython/core/_smarts_read.pxi
chython/core/_smiles_read.pxi
chython/core/_smiles_write.pxi
chython/core/_smirks_patch.pxi
chython/core/_smirks_read.pxi
chython/core/_sssr.pxi
chython/core/_stereo.pxi
chython/core/_thiele.pxi
chython/core/_valence.pxi
chython/core/elements.tsv
chython/core/isotopes.tsv
chython/core/reaction.py
chython/core/valence_rules.tsv
chython/core/wedge.py
chython/core/test/__init__.py
chython/core/test/arena_v4_corpus.bin.gz
chython/core/test/bench_ml.py
chython/core/test/chytorch_oracle.py
chython/core/test/gen_element_tables.py
chython/core/test/gen_modeling_view_corpus.py
chython/core/test/gen_pach3_corpus.py
chython/core/test/gen_reaction_pach_corpus.py
chython/core/test/gen_v3_fixtures.py
chython/core/test/gen_v4_fixtures.py
chython/core/test/gen_valence_rules.py
chython/core/test/modeling_view_corpus.json.gz
chython/core/test/modeling_view_corpus.py
chython/core/test/oracle.py
chython/core/test/pach3_corpus.py
chython/core/test/pach_corpus.py
chython/core/test/pach_v0_corpus.bin.gz
chython/core/test/pach_v0_native_corpus.bin.gz
chython/core/test/pach_v2_corpus.bin.gz
chython/core/test/pach_v3_corpus.bin.gz
chython/core/test/pach_v4_corpus.bin.gz
chython/core/test/reaction_pach_corpus.py
chython/core/test/reaction_pach_v2_corpus.bin.gz
chython/core/test/test_aggregates.py
chython/core/test/test_alternative_spellings.py
chython/core/test/test_apply_scratch_probe.py
chython/core/test/test_arena_f60.py
chython/core/test/test_arena_identity.py
chython/core/test/test_arena_v3_compat.py
chython/core/test/test_arena_v4_compat.py
chython/core/test/test_aromatic_storage.py
chython/core/test/test_canonical.py
chython/core/test/test_canonical_mirror.py
chython/core/test/test_cip_storage.py
chython/core/test/test_clean_isotopes_and_coordinate_bonds.py
chython/core/test/test_clean_stereo.py
chython/core/test/test_conformers.py
chython/core/test/test_container_log.py
chython/core/test/test_copy_caches.py
chython/core/test/test_derive.py
chython/core/test/test_descriptors.py
chython/core/test/test_element_tables.py
chython/core/test/test_facade.py
chython/core/test/test_features.py
chython/core/test/test_featurizer_injection.py
chython/core/test/test_fingerprints.py
chython/core/test/test_geometry.py
chython/core/test/test_h_unknown.py
chython/core/test/test_hydrogens.py
chython/core/test/test_inchi.py
chython/core/test/test_interop_injection.py
chython/core/test/test_isomorphism.py
chython/core/test/test_kekule.py
chython/core/test/test_log.py
chython/core/test/test_magic.py
chython/core/test/test_meta.py
chython/core/test/test_ml_encoding.py
chython/core/test/test_ml_reaction_transition.py
chython/core/test/test_ml_state_view.py
chython/core/test/test_ml_transition_view.py
chython/core/test/test_ml_unpack_differential.py
chython/core/test/test_modeling_view_frozen.py
chython/core/test/test_molecule.py
chython/core/test/test_morgan.py
chython/core/test/test_no_chython_two_imports.py
chython/core/test/test_oracle.py
chython/core/test/test_pach.py
chython/core/test/test_pach3.py
chython/core/test/test_pack.py
chython/core/test/test_query.py
chython/core/test/test_r_edit.py
chython/core/test/test_r_query.py
chython/core/test/test_r_semantics.py
chython/core/test/test_r_serialisation.py
chython/core/test/test_r_smirks.py
chython/core/test/test_r_storage.py
chython/core/test/test_reaction_container.py
chython/core/test/test_reaction_identity.py
chython/core/test/test_reaction_pach.py
chython/core/test/test_reaction_passes.py
chython/core/test/test_reaction_patch_stereo.py
chython/core/test/test_reaction_smiles.py
chython/core/test/test_rings.py
chython/core/test/test_rings_c60.py
chython/core/test/test_set_element.py
chython/core/test/test_sgroups.py
chython/core/test/test_smarts_read.py
chython/core/test/test_smiles_r.py
chython/core/test/test_smiles_read.py
chython/core/test/test_smiles_roundtrip.py
chython/core/test/test_smiles_write.py
chython/core/test/test_smiles_write_aromatic.py
chython/core/test/test_smiles_write_cis_trans.py
chython/core/test/test_smiles_write_detached.py
chython/core/test/test_smiles_write_differential.py
chython/core/test/test_smiles_write_h_unknown.py
chython/core/test/test_smiles_write_stereo.py
chython/core/test/test_smiles_write_sticky.py
chython/core/test/test_smirks_filter.py
chython/core/test/test_smirks_patch.py
chython/core/test/test_smirks_read.py
chython/core/test/test_smirks_report.py
chython/core/test/test_smirks_stereo.py
chython/core/test/test_stereo_acceptance.py
chython/core/test/test_stereo_parity.py
chython/core/test/test_stereo_perception.py
chython/core/test/test_stereo_query.py
chython/core/test/test_stereo_units.py
chython/core/test/test_stereo_v2_differential.py
chython/core/test/test_structure.py
chython/core/test/test_thiele.py
chython/core/test/test_title.py
chython/core/test/test_topology.py
chython/core/test/test_union_stereo.py
chython/core/test/test_valence.py
chython/core/test/test_view_surface.py
chython/core/test/v3_fixtures.py
chython/core/test/v4_fixtures.py
chython/depict/__init__.py
chython/depict/_config.py
chython/depict/_hooks.py
chython/depict/bonds.py
chython/depict/colorbar.py
chython/depict/colormap.py
chython/depict/field.py
chython/depict/figure.py
chython/depict/label.py
chython/depict/overlay.py
chython/depict/scene.py
chython/depict/style.py
chython/depict/wedge.py
chython/depict/x3dom.py
chython/depict/layout/__init__.py
chython/depict/layout/clean2d.js
chython/depict/layout/molecule.py
chython/depict/layout/reaction.py
chython/depict/metrics/__init__.py
chython/depict/metrics/helvetica.tsv
chython/depict/metrics/times.tsv
chython/depict/render/__init__.py
chython/depict/render/svg.py
chython/depict/test/__init__.py
chython/depict/test/test_bonds.py
chython/depict/test/test_clean2d.py
chython/depict/test/test_colorbar.py
chython/depict/test/test_colormap.py
chython/depict/test/test_field.py
chython/depict/test/test_figure.py
chython/depict/test/test_label.py
chython/depict/test/test_metrics.py
chython/depict/test/test_overlay.py
chython/depict/test/test_package.py
chython/depict/test/test_r_atom.py
chython/depict/test/test_scene.py
chython/depict/test/test_style.py
chython/depict/test/test_svg.py
chython/depict/test/test_wedge_draw.py
chython/depict/test/test_x3dom.py
chython/formats/__init__.py
chython/formats/_text.py
chython/formats/mol2.py
chython/formats/xyz.py
chython/formats/ctfile/CTFILE.md
chython/formats/ctfile/__init__.py
chython/formats/ctfile/_ctab.py
chython/formats/ctfile/_errors.py
chython/formats/ctfile/_facade.py
chython/formats/ctfile/_hydrogens.py
chython/formats/ctfile/_rdf.py
chython/formats/ctfile/_rxn.py
chython/formats/ctfile/_sdf.py
chython/formats/ctfile/_sgroup.py
chython/formats/ctfile/_stream.py
chython/formats/ctfile/_tokens.py
chython/formats/ctfile/_v2000.py
chython/formats/ctfile/_v3000.py
chython/formats/ctfile/test/__init__.py
chython/formats/ctfile/test/conftest.py
chython/formats/ctfile/test/test_aromatic.py
chython/formats/ctfile/test/test_container_log.py
chython/formats/ctfile/test/test_data_labels.py
chython/formats/ctfile/test/test_facade.py
chython/formats/ctfile/test/test_fidelity.py
chython/formats/ctfile/test/test_hydrogens.py
chython/formats/ctfile/test/test_r_atom.py
chython/formats/ctfile/test/test_rdf.py
chython/formats/ctfile/test/test_rxn.py
chython/formats/ctfile/test/test_sdf.py
chython/formats/ctfile/test/test_sgroup.py
chython/formats/ctfile/test/test_stream.py
chython/formats/ctfile/test/test_tokens.py
chython/formats/ctfile/test/test_v2000.py
chython/formats/ctfile/test/test_v3000.py
chython/formats/ctfile/test/test_wedge.py
chython/formats/pdb/__init__.py
chython/formats/pdb/_builder.py
chython/formats/pdb/_legacy.py
chython/formats/pdb/_mmcif.py
chython/formats/pdb/_records.py
chython/formats/pdb/_star.py
chython/formats/test/__init__.py
chython/formats/test/conftest.py
chython/formats/test/oracles.py
chython/formats/test/test_conformance.py
chython/formats/test/test_done_when.py
chython/formats/test/test_isolation.py
chython/formats/test/test_log_prefix.py
chython/formats/test/test_mmcif.py
chython/formats/test/test_mol2.py
chython/formats/test/test_no_review_bookkeeping.py
chython/formats/test/test_oracles.py
chython/formats/test/test_pdb.py
chython/formats/test/test_pdb_builder.py
chython/formats/test/test_perceive_agreement.py
chython/formats/test/test_read_only_facades.py
chython/formats/test/test_xyz.py
chython/formats/test/test_xyz_builder.py
chython/formats/xml/__init__.py
chython/formats/xml/_cml.py
chython/formats/xml/_dialect.py
chython/formats/xml/_errors.py
chython/formats/xml/_facade.py
chython/formats/xml/_mrv.py
chython/formats/xml/_tree.py
chython/formats/xml/test/__init__.py
chython/formats/xml/test/conftest.py
chython/formats/xml/test/test_cml.py
chython/formats/xml/test/test_container_log.py
chython/formats/xml/test/test_dialect.py
chython/formats/xml/test/test_equivalence.py
chython/formats/xml/test/test_facade.py
chython/formats/xml/test/test_mrv.py
chython/formats/xml/test/test_mrv_census.py
chython/formats/xml/test/test_tree.py
chython/interop/__init__.py
chython/interop/_cdk.py
chython/interop/_cdpkit.py
chython/interop/_indigo.py
chython/interop/_iupac.py
chython/interop/_java.py
chython/interop/_openbabel.py
chython/interop/_pandas.py
chython/interop/_rdkit.py
chython/interop/_records.py
chython/interop/_stereo.py
chython/interop/config.py
chython/interop/conformers.py
chython/interop/test/__init__.py
chython/interop/test/conftest.py
chython/interop/test/test_cdk.py
chython/interop/test/test_cdpkit.py
chython/interop/test/test_config.py
chython/interop/test/test_conformers.py
chython/interop/test/test_coordinate_honesty.py
chython/interop/test/test_dispatch.py
chython/interop/test/test_indigo.py
chython/interop/test/test_iupac.py
chython/interop/test/test_log_delivery.py
chython/interop/test/test_openbabel.py
chython/interop/test/test_pandas.py
chython/interop/test/test_rdkit.py
chython/interop/test/test_stereo.py
chython/interop/test/test_v2_oracle.py
chython/reactions/__init__.py
chython/reactions/_enumerate.py
chython/reactions/_numbering.py
chython/reactions/_reconstruct.py
chython/reactions/_stickers.py
chython/reactions/_tables.py
chython/reactions/attention/__init__.py
chython/reactions/attention/_assign.py
chython/reactions/attention/_encode.py
chython/reactions/attention/_session.py
chython/reactions/tables/functional.tsv
chython/reactions/tables/protective.tsv
chython/reactions/tables/reactions.tsv
chython/reactions/tables/roles.tsv
chython/reactions/test/__init__.py
chython/reactions/test/_frozen_ids.py
chython/reactions/test/gen_corpus_glossary.py
chython/reactions/test/golden_subset.smi
chython/reactions/test/test_attention.py
chython/reactions/test/test_attention_assign.py
chython/reactions/test/test_attention_encode.py
chython/reactions/test/test_attention_isolation.py
chython/reactions/test/test_corpus_glossary.py
chython/reactions/test/test_dependency_direction.py
chython/reactions/test/test_enumerate.py
chython/reactions/test/test_functional.py
chython/reactions/test/test_id_stability.py
chython/reactions/test/test_numbering.py
chython/reactions/test/test_probes.py
chython/reactions/test/test_protective.py
chython/reactions/test/test_reconstruct.py
chython/reactions/test/test_roles.py
chython/reactions/test/test_stickers.py
chython/reactions/test/test_tables.py
chython/test/__init__.py
chython/test/test_code_hygiene.py
chython/test/test_container_methods.py
chython/test/test_doc_figures.py
chython/test/test_doc_references.py
chython/test/test_doc_samples.py
chython/test/test_facade_names.py
chython/test/test_hydrogen_parity.py
chython/test/test_libinchi_staging.py
chython/test/test_log_records.py
chython/test/test_optional_numpy.py
chython/test/test_packaging.py
chython/test/test_performance.py
chython/test/test_r_atom_integration.py
chython/test/test_release_build.py
chython/test/test_stereo_bluebook.py
chython/test/test_v2_boundary.py