Python mol2_to_dataframes Beispiele

Beispiel #1

Datei: test_mol2.py Projekt: hseara/mdtraj

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] == '****'

Beispiel #2

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] == '****'

Beispiel #3

Datei: test_mol2.py Projekt: hseara/mdtraj

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)

Beispiel #4

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)