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convert_mol_to_smiles()
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exceptions.ChemicalConversionError
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exceptions.InvalidInputError
exceptions.MoleculeParsingError
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exceptions.SMILESError
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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()
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load_pkg_bitter_smiles()
load_pkg_chemical_hierarchy()
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load_pkg_data()
load_pkg_file()
load_pkg_mappings()
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load_smiles()
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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
convert_mol_to_smiles()
Convert a structure MOL to SMILES.
Usage
Source
convert_mol_to_smiles
(
mol
)
Parameters
mol
:
Mol
MOL.
Returns
str
SMILES.