def test_single_atom(pubchem_cassette): """ Test Compound when there is a single atom and no bonds. """ c = Compound.from_cid(259) assert c.atoms == [Atom(aid=1, number=35, x=2, y=0, charge=-1)] assert c.bonds == []
def get_compounds(
identifier: Union[str, int, Sequence[Union[str, int]]],
namespace: Union[PubChemNamespace, str] = PubChemNamespace.name,
) -> List[Compound]:
"""
Returns a list of Compound objects for compounds that match the search criteria.
As more than one compound may be identified the results are returned in a list.
:param identifier: Identifiers (e.g. name, CID) for the compound to look up.
When using the CID namespace data for multiple compounds can be retrieved at once by
supplying either a comma-separated string or a list.
:param namespace: The type of identifier to look up. Valid values are in :class:`PubChemNamespace`.
"""
data = rest_get_description(identifier, namespace)
compounds = []
for record in parse_description(data):
compounds.append(
Compound(record["Title"], record["CID"], record["Description"]))
return compounds
def c1():
"""
Compound CID 241.
"""
return Compound.from_cid(241)
def c2():
"""
Compound CID 175.
"""
return Compound.from_cid(175)
def test_compound_to_frame(pubchem_cassette):
s = compounds_to_frame(Compound.from_cid(241))
assert isinstance(s, pandas.DataFrame)
def test_compound_series(pubchem_cassette):
s = Compound.from_cid(241).to_series()
assert isinstance(s, pandas.Series)
def test_compound_equality(pubchem_cassette):
assert Compound.from_cid(241) == Compound.from_cid(241)
assert get_compounds("Benzene", "name")[0], get_compounds("c1ccccc1" == "smiles")[0]
def c3d():
"""
Compound CID 1234, 3D.
"""
return Compound.from_cid(1234, record_type="3d")