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convert_inchi_to_inchikey()
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Classes
exceptions.ChemicalConversionError
exceptions.ClassificationError
exceptions.ConfigurationError
exceptions.DataExportError
exceptions.DataLoadingError
exceptions.InChIError
exceptions.InvalidInputError
exceptions.MoleculeParsingError
exceptions.NetworkError
exceptions.SMARTSError
exceptions.SMILESError
Exceptions
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()
export_dict_to_json()
export_results()
fix_inchi_tautomerization()
get_config()
get_logger()
get_num_atoms_bonds()
get_num_matched_atoms_bonds()
get_request()
load_csv_from_path()
load_external_classes_file()
load_json_from_path()
load_json_from_url()
load_json_from_url_or_path()
load_pkg_bitter_smiles()
load_pkg_chemical_hierarchy()
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load_pkg_data()
load_pkg_file()
load_pkg_mappings()
load_pkg_mia()
load_smiles()
load_tsv_from_path()
read_query()
resources.extract_chebi()
resources.get_chebi()
sample_list()
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
search_classes.RESULT_FIELDS
search_classes.logger
Other
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Parameters
Returns
convert_inchi_to_inchikey()
Convert a structure InChI to InChIKey.
Usage
Source
convert_inchi_to_inchikey
(
inchi
)
Parameters
inchi
:
str
InChI.
Returns
str
InChIKey.