예제 #1
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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)
예제 #2
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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)
예제 #3
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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