def name_molecule( mol, database_file=None):
"""tries to find name for an OASA molecule in the database,
it requires InChI generation to work"""
key = inchimod.generate_inchi_key( mol)
return get_compound_from_database( key, database_file=database_file)
def name_molecule(mol, database_file=None):
"""tries to find name for an OASA molecule in the database,
it requires InChI generation to work"""
key = inchimod.generate_inchi_key(mol)
return get_compound_from_database(key, database_file=database_file)
def find_molecule_in_database( mol, database_file=None):
"""tries to find oasa.molecule mol in the database by using its InChiKey"""
inchikey = inchi.generate_inchi_key( mol)[0]
res = get_compounds_from_database( inchikey=inchikey)
return res