def test_mol2_dataframe_status(get_fn): atoms, bonds = mol2.mol2_to_dataframes(get_fn('adp.mol2')) assert atoms['charge'][1] == 1.3672 assert atoms['status'][1] == '****'
def test_mol2_dataframe_status(): atoms, bonds = mol2.mol2_to_dataframes(get_fn('adp.mol2')) assert atoms['charge'][1] == 1.3672 assert atoms['status'][1] == '****'
def test_mol2_dataframe(get_fn): top, bonds = mol2.mol2_to_dataframes(get_fn("imatinib.mol2")) eq(top.name[2], "N1") eq(top.atype[2], "n3") eq(top.resName[2], "LIG") eq(float(top.charge[2]), -0.732600)
def test_mol2_dataframe(): top, bonds = mol2.mol2_to_dataframes(get_fn("imatinib.mol2")) eq(top.name[2], "N1") eq(top.atype[2], "n3") eq(top.resName[2], "LIG") eq(float(top.charge[2]), -0.732600)