def test_from_file(self, filepath, compute2d): """ Test if input produces an RDKit molecule. """ rmol = Rdkit.from_file(filepath, compute2d) self._rdkit_format_tests(rmol)
def to_rdkit(self, structure_klifs_id_or_filepath, entity="complex", extension="mol2", compute2d=True): # pylint: disable=W0221 filepath = self._to_filepath(structure_klifs_id_or_filepath, entity, extension) rdkit_mol = Rdkit.from_file(filepath, compute2d) return rdkit_mol