def test_to_df_atom_pairs():
df = to_dataframe(ifp_atoms, ["A", "B", "C"], return_atoms=True)
assert df.shape == (2, 4)
assert df.index.name == "Frame"
assert ("LIG", "ALA1", "A") in df.columns
assert df[("LIG", "ALA1", "A")][0] == (0, 1)
assert ("LIG", "ALA1", "B") in df.columns
assert df[("LIG", "ALA1", "B")][0] == (None, None)
assert ("LIG", "ALA1", "C") not in df.columns
assert ("LIG", "GLU2", "A") not in df.columns
assert ("LIG", "ASP3", "B") in df.columns
assert df[("LIG", "ASP3", "B")][0] == (None, None)
def test_to_df():
df = to_dataframe(ifp, ["A", "B", "C"])
assert df.shape == (2, 4)
assert df.dtypes[0].type is np.bool_
assert df.index.name == "Frame"
assert ("LIG", "ALA1", "A") in df.columns
assert df[("LIG", "ALA1", "A")][0] is np.bool_(True)
assert ("LIG", "ALA1", "B") in df.columns
assert df[("LIG", "ALA1", "B")][0] is np.bool_(False)
assert ("LIG", "ALA1", "C") not in df.columns
assert ("LIG", "GLU2", "A") not in df.columns
assert ("LIG", "ASP3", "B") in df.columns
assert df[("LIG", "ASP3", "B")][0] is np.bool_(False)
def test_to_bv():
df = to_dataframe(ifp, ["A", "B", "C"])
bvs = to_bitvectors(df)
assert len(bvs) == 2
assert bvs[0].GetNumOnBits() == 2
def test_to_df_raise_return_atoms_if_only_bitvector():
with pytest.raises(ValueError, match="doesn't contain atom indices"):
to_dataframe(ifp, ["A", "B", "C"], return_atoms=True)
def test_to_df_raise_dtype_return_atoms():
with pytest.raises(
ValueError,
match="`dtype` cannot be used with `return_atoms=True`"):
to_dataframe(ifp_atoms, ["A", "B", "C"], dtype=int, return_atoms=True)
def test_to_df_drop_empty():
df = to_dataframe(ifp, ["A", "B", "C"], drop_empty=False)
assert df.shape == (2, 9)
def test_to_df_dtype(dtype):
df = to_dataframe(ifp, ["A", "B", "C"], dtype=dtype)
assert df.dtypes[0].type is dtype
assert df[("LIG", "ALA1", "A")][0] == dtype(True)
assert df[("LIG", "ALA1", "B")][0] == dtype(False)
assert df[("LIG", "ASP3", "B")][0] == dtype(False)
