smartclass
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chem.get_num_atoms_bonds()
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exceptions.ChemicalConversionError
exceptions.ClassificationError
exceptions.ConfigurationError
exceptions.DataExportError
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exceptions.InChIError
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exceptions.MoleculeParsingError
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bfs_search_classes_generator.tqdm_bfs_search_classes_generator()
calculate_mcs()
check_missing_stereochemistry()
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convert_inchi_to_smiles()
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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()
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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
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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
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get_class_structures.get_class_structures()
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Parameters
Returns
chem.get_num_atoms_bonds()
Get number of atoms and bonds.
Usage
Source
chem
.
get_num_atoms_bonds
(
mol
)
Parameters
mol
:
Mol
MOL.
Returns
int
Number of atoms and bonds.