PyPI - chematic - Versions diffs - 0.4.0__tar.gz - Mend

chematic 0.4.0__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Files changed (165) hide show

chematic-0.4.0/Cargo.lock +1898 -0
chematic-0.4.0/Cargo.toml +12 -0
chematic-0.4.0/PKG-INFO +77 -0
chematic-0.4.0/README.md +56 -0
chematic-0.4.0/crates/chematic-chem/Cargo.toml +33 -0
chematic-0.4.0/crates/chematic-chem/README.md +532 -0
chematic-0.4.0/crates/chematic-chem/benches/descriptor_bench.rs +105 -0
chematic-0.4.0/crates/chematic-chem/examples/debug_h.rs +48 -0
chematic-0.4.0/crates/chematic-chem/examples/rdkit_compare.rs +343 -0
chematic-0.4.0/crates/chematic-chem/examples/rdkit_pilot.rs +50 -0
chematic-0.4.0/crates/chematic-chem/src/abbreviations.rs +119 -0
chematic-0.4.0/crates/chematic-chem/src/admet.rs +355 -0
chematic-0.4.0/crates/chematic-chem/src/alerts.rs +2203 -0
chematic-0.4.0/crates/chematic-chem/src/atropisomer.rs +171 -0
chematic-0.4.0/crates/chematic-chem/src/brics.rs +663 -0
chematic-0.4.0/crates/chematic-chem/src/cache.rs +131 -0
chematic-0.4.0/crates/chematic-chem/src/cip.rs +994 -0
chematic-0.4.0/crates/chematic-chem/src/condensed.rs +394 -0
chematic-0.4.0/crates/chematic-chem/src/descriptors.rs +2960 -0
chematic-0.4.0/crates/chematic-chem/src/diversity.rs +187 -0
chematic-0.4.0/crates/chematic-chem/src/esol.rs +117 -0
chematic-0.4.0/crates/chematic-chem/src/estate.rs +239 -0
chematic-0.4.0/crates/chematic-chem/src/gasteiger.rs +226 -0
chematic-0.4.0/crates/chematic-chem/src/hash.rs +112 -0
chematic-0.4.0/crates/chematic-chem/src/hydrogen.rs +196 -0
chematic-0.4.0/crates/chematic-chem/src/ifg.rs +256 -0
chematic-0.4.0/crates/chematic-chem/src/isotope_distribution.rs +294 -0
chematic-0.4.0/crates/chematic-chem/src/iupac_stereo.rs +85 -0
chematic-0.4.0/crates/chematic-chem/src/lib.rs +117 -0
chematic-0.4.0/crates/chematic-chem/src/logd.rs +204 -0
chematic-0.4.0/crates/chematic-chem/src/mmff94_bci.rs +733 -0
chematic-0.4.0/crates/chematic-chem/src/mmp.rs +275 -0
chematic-0.4.0/crates/chematic-chem/src/named_groups.rs +163 -0
chematic-0.4.0/crates/chematic-chem/src/pka.rs +381 -0
chematic-0.4.0/crates/chematic-chem/src/qed.rs +409 -0
chematic-0.4.0/crates/chematic-chem/src/recap.rs +134 -0
chematic-0.4.0/crates/chematic-chem/src/sa_score.rs +593 -0
chematic-0.4.0/crates/chematic-chem/src/scaffold.rs +575 -0
chematic-0.4.0/crates/chematic-chem/src/standardize.rs +1722 -0
chematic-0.4.0/crates/chematic-chem/src/stereo.rs +269 -0
chematic-0.4.0/crates/chematic-chem/src/tautomer.rs +1631 -0
chematic-0.4.0/crates/chematic-chem/src/topo_descriptors.rs +827 -0
chematic-0.4.0/crates/chematic-chem/src/vsa.rs +182 -0
chematic-0.4.0/crates/chematic-chem/src/workflow.rs +739 -0
chematic-0.4.0/crates/chematic-chem/src/xlogp3.rs +272 -0
chematic-0.4.0/crates/chematic-chem/tests/rdkit_reference.rs +1003 -0
chematic-0.4.0/crates/chematic-core/Cargo.toml +19 -0
chematic-0.4.0/crates/chematic-core/README.md +89 -0
chematic-0.4.0/crates/chematic-core/src/atom.rs +173 -0
chematic-0.4.0/crates/chematic-core/src/bond.rs +150 -0
chematic-0.4.0/crates/chematic-core/src/element.rs +496 -0
chematic-0.4.0/crates/chematic-core/src/kekulization.rs +693 -0
chematic-0.4.0/crates/chematic-core/src/lib.rs +34 -0
chematic-0.4.0/crates/chematic-core/src/molecule.rs +1173 -0
chematic-0.4.0/crates/chematic-core/src/stereo_group.rs +49 -0
chematic-0.4.0/crates/chematic-core/src/valence.rs +419 -0
chematic-0.4.0/crates/chematic-depict/Cargo.toml +26 -0
chematic-0.4.0/crates/chematic-depict/README.md +82 -0
chematic-0.4.0/crates/chematic-depict/src/grid.rs +248 -0
chematic-0.4.0/crates/chematic-depict/src/layout.rs +890 -0
chematic-0.4.0/crates/chematic-depict/src/lib.rs +443 -0
chematic-0.4.0/crates/chematic-depict/src/png.rs +215 -0
chematic-0.4.0/crates/chematic-depict/src/reaction_svg.rs +158 -0
chematic-0.4.0/crates/chematic-depict/src/svg.rs +1315 -0
chematic-0.4.0/crates/chematic-fp/Cargo.toml +30 -0
chematic-0.4.0/crates/chematic-fp/README.md +75 -0
chematic-0.4.0/crates/chematic-fp/benches/ecfp_bench.rs +44 -0
chematic-0.4.0/crates/chematic-fp/src/atom_pair.rs +248 -0
chematic-0.4.0/crates/chematic-fp/src/bitvec.rs +435 -0
chematic-0.4.0/crates/chematic-fp/src/bulk.rs +229 -0
chematic-0.4.0/crates/chematic-fp/src/ecfp.rs +512 -0
chematic-0.4.0/crates/chematic-fp/src/erg.rs +1150 -0
chematic-0.4.0/crates/chematic-fp/src/fcfp.rs +237 -0
chematic-0.4.0/crates/chematic-fp/src/layered.rs +210 -0
chematic-0.4.0/crates/chematic-fp/src/lib.rs +57 -0
chematic-0.4.0/crates/chematic-fp/src/lsh.rs +249 -0
chematic-0.4.0/crates/chematic-fp/src/maccs.rs +273 -0
chematic-0.4.0/crates/chematic-fp/src/map4.rs +251 -0
chematic-0.4.0/crates/chematic-fp/src/mhfp.rs +302 -0
chematic-0.4.0/crates/chematic-fp/src/path.rs +230 -0
chematic-0.4.0/crates/chematic-fp/src/pattern.rs +122 -0
chematic-0.4.0/crates/chematic-fp/src/pharmacophore_fp.rs +189 -0
chematic-0.4.0/crates/chematic-fp/src/reaction_fp.rs +269 -0
chematic-0.4.0/crates/chematic-fp/src/search.rs +228 -0
chematic-0.4.0/crates/chematic-fp/src/topo_path.rs +203 -0
chematic-0.4.0/crates/chematic-inchi/Cargo.toml +22 -0
chematic-0.4.0/crates/chematic-inchi/README.md +55 -0
chematic-0.4.0/crates/chematic-inchi/src/key.rs +102 -0
chematic-0.4.0/crates/chematic-inchi/src/layers/charge.rs +46 -0
chematic-0.4.0/crates/chematic-inchi/src/layers/connection.rs +313 -0
chematic-0.4.0/crates/chematic-inchi/src/layers/formula.rs +37 -0
chematic-0.4.0/crates/chematic-inchi/src/layers/hydrogen.rs +127 -0
chematic-0.4.0/crates/chematic-inchi/src/layers/isotope.rs +71 -0
chematic-0.4.0/crates/chematic-inchi/src/layers/mod.rs +6 -0
chematic-0.4.0/crates/chematic-inchi/src/layers/stereo.rs +240 -0
chematic-0.4.0/crates/chematic-inchi/src/lib.rs +204 -0
chematic-0.4.0/crates/chematic-inchi/src/parser.rs +1265 -0
chematic-0.4.0/crates/chematic-iupac/Cargo.toml +23 -0
chematic-0.4.0/crates/chematic-iupac/README.md +78 -0
chematic-0.4.0/crates/chematic-iupac/src/lib.rs +1924 -0
chematic-0.4.0/crates/chematic-mol/Cargo.toml +20 -0
chematic-0.4.0/crates/chematic-mol/README.md +532 -0
chematic-0.4.0/crates/chematic-mol/src/cdxml.rs +459 -0
chematic-0.4.0/crates/chematic-mol/src/cml.rs +534 -0
chematic-0.4.0/crates/chematic-mol/src/error.rs +50 -0
chematic-0.4.0/crates/chematic-mol/src/lib.rs +41 -0
chematic-0.4.0/crates/chematic-mol/src/mol2000.rs +707 -0
chematic-0.4.0/crates/chematic-mol/src/mol2_tripos.rs +385 -0
chematic-0.4.0/crates/chematic-mol/src/mol3000.rs +1117 -0
chematic-0.4.0/crates/chematic-mol/src/rxn.rs +203 -0
chematic-0.4.0/crates/chematic-mol/src/sdf.rs +367 -0
chematic-0.4.0/crates/chematic-perception/Cargo.toml +22 -0
chematic-0.4.0/crates/chematic-perception/README.md +532 -0
chematic-0.4.0/crates/chematic-perception/src/aromaticity.rs +795 -0
chematic-0.4.0/crates/chematic-perception/src/cip_priority.rs +219 -0
chematic-0.4.0/crates/chematic-perception/src/lib.rs +219 -0
chematic-0.4.0/crates/chematic-perception/src/pharmacophore.rs +253 -0
chematic-0.4.0/crates/chematic-perception/src/ring_family.rs +261 -0
chematic-0.4.0/crates/chematic-perception/src/sssr.rs +688 -0
chematic-0.4.0/crates/chematic-perception/src/stereo2d.rs +468 -0
chematic-0.4.0/crates/chematic-perception/src/stereo_validation.rs +335 -0
chematic-0.4.0/crates/chematic-py/Cargo.toml +34 -0
chematic-0.4.0/crates/chematic-py/README.md +56 -0
chematic-0.4.0/crates/chematic-py/src/bulk.rs +364 -0
chematic-0.4.0/crates/chematic-py/src/index.rs +132 -0
chematic-0.4.0/crates/chematic-py/src/io.rs +143 -0
chematic-0.4.0/crates/chematic-py/src/lib.rs +809 -0
chematic-0.4.0/crates/chematic-rxn/Cargo.toml +21 -0
chematic-0.4.0/crates/chematic-rxn/README.md +73 -0
chematic-0.4.0/crates/chematic-rxn/src/balance.rs +149 -0
chematic-0.4.0/crates/chematic-rxn/src/enumerate.rs +259 -0
chematic-0.4.0/crates/chematic-rxn/src/green.rs +202 -0
chematic-0.4.0/crates/chematic-rxn/src/lib.rs +33 -0
chematic-0.4.0/crates/chematic-rxn/src/query.rs +1538 -0
chematic-0.4.0/crates/chematic-rxn/src/reaction.rs +340 -0
chematic-0.4.0/crates/chematic-rxn/src/transform.rs +484 -0
chematic-0.4.0/crates/chematic-smarts/Cargo.toml +28 -0
chematic-0.4.0/crates/chematic-smarts/README.md +74 -0
chematic-0.4.0/crates/chematic-smarts/benches/smarts_bench.rs +99 -0
chematic-0.4.0/crates/chematic-smarts/src/cache.rs +210 -0
chematic-0.4.0/crates/chematic-smarts/src/cx.rs +216 -0
chematic-0.4.0/crates/chematic-smarts/src/lib.rs +27 -0
chematic-0.4.0/crates/chematic-smarts/src/match_vf2.rs +691 -0
chematic-0.4.0/crates/chematic-smarts/src/mcs.rs +1214 -0
chematic-0.4.0/crates/chematic-smarts/src/parser.rs +1350 -0
chematic-0.4.0/crates/chematic-smarts/src/query.rs +156 -0
chematic-0.4.0/crates/chematic-smarts/src/tests.rs +645 -0
chematic-0.4.0/crates/chematic-smiles/Cargo.toml +26 -0
chematic-0.4.0/crates/chematic-smiles/README.md +58 -0
chematic-0.4.0/crates/chematic-smiles/benches/parse_bench.rs +40 -0
chematic-0.4.0/crates/chematic-smiles/examples/parse_smiles.rs +37 -0
chematic-0.4.0/crates/chematic-smiles/examples/validate_smiles.rs +167 -0
chematic-0.4.0/crates/chematic-smiles/src/canonical.rs +829 -0
chematic-0.4.0/crates/chematic-smiles/src/cx.rs +342 -0
chematic-0.4.0/crates/chematic-smiles/src/error.rs +52 -0
chematic-0.4.0/crates/chematic-smiles/src/lib.rs +46 -0
chematic-0.4.0/crates/chematic-smiles/src/parser.rs +955 -0
chematic-0.4.0/crates/chematic-smiles/src/random_smiles.rs +178 -0
chematic-0.4.0/crates/chematic-smiles/src/smi_file.rs +135 -0
chematic-0.4.0/crates/chematic-smiles/src/writer.rs +371 -0
chematic-0.4.0/crates/chematic-smiles/tests/canonical_robustness.rs +234 -0
chematic-0.4.0/crates/chematic-smiles/tests/chembl_roundtrip.rs +147 -0
chematic-0.4.0/pyproject.toml +32 -0
chematic-0.4.0/python/chematic/__init__.py +16 -0
chematic-0.4.0/python/chematic/__init__.pyi +649 -0

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