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fix_inchi_tautomerization()
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exceptions.ChemicalConversionError
exceptions.ClassificationError
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exceptions.DataExportError
exceptions.DataLoadingError
exceptions.InChIError
exceptions.InvalidInputError
exceptions.MoleculeParsingError
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exceptions.SMILESError
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SmartclassError
Functions
bfs_search_classes_generator.tqdm_bfs_search_classes_generator()
calculate_mcs()
check_missing_stereochemistry()
check_smiles_contains_no_dot()
check_smiles_contains_no_isotope()
check_smiles_isomeric()
combine_csv_files()
configure_logging()
convert_chemical_formula()
convert_classyfire_dict()
convert_inchi_to_inchikey()
convert_inchi_to_mass()
convert_inchi_to_mol()
convert_inchi_to_smiles()
convert_list_of_dict()
convert_mol_to_cxsmiles()
convert_mol_to_inchi()
convert_mol_to_inchikey()
convert_mol_to_smarts()
convert_mol_to_smiles()
convert_molblock_to_mol()
convert_smarts_to_mol()
convert_smiles_to_canonical_smiles()
convert_smiles_to_formula()
convert_smiles_to_inchi()
convert_smiles_to_mass()
convert_smiles_to_mol()
download_file_if_not_exists()
enumerate_structures()
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export_results()
fix_inchi_tautomerization()
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get_num_matched_atoms_bonds()
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resources.extract_chebi()
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search_class.build_filter_catalog()
search_classes.tqdm_bfs_search_classes_generator()
split_csv()
standardize()
Constants
bfs_search_classes_generator.ClassDict
bfs_search_classes_generator.ClassHierarchy
bfs_search_classes_generator.MatchResult
bfs_search_classes_generator.c
bfs_search_classes_generator.class_hierarchy
bfs_search_classes_generator.classes
bfs_search_classes_generator.logger
bfs_search_classes_generator.params
bfs_search_classes_generator.results_bfs
bfs_search_classes_generator.structures
search_class.logger
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Parameters
Returns
fix_inchi_tautomerization()
Fix InChI tautomerization.
Usage
Source
fix_inchi_tautomerization
(
smiles
)
Parameters
smiles
:
str
SMILES.
Returns
str
SMILES.