smartclass
Reference
API
/
examples
API Index
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
load_pkg_classes
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
api
chebi
chem.convert_inchi_to_inchikey
chem.convert_inchi_to_mass
chem.convert_inchi_to_mol
chem.convert_inchi_to_smiles
chem.convert_mol_to_cxsmiles
chem.convert_mol_to_inchi
chem.convert_mol_to_inchikey
chem.convert_mol_to_smarts
chem.convert_mol_to_smiles
chem.convert_molblock_to_mol
chem.convert_smarts_to_mol
chem.convert_smiles_to_canonical_smiles
chem.convert_smiles_to_formula
chem.convert_smiles_to_inchi
chem.convert_smiles_to_mass
chem.convert_smiles_to_mol
chem.check_missing_stereochemistry
chem.enumerate_structures
chem.fix_inchi_tautomerization
chem.get_num_atoms_bonds
chem.get_num_matched_atoms_bonds
chem.standardize
chem.calculate_mcs
chembl
chemont
examples
get_class_structures.get_class_structures
io
schema
testing
wikidata
examples
examples
Usage
Smartclass classifies structures using SMARTS.examples.