def test_from_rdkit_linear_hydrocarbon():
for i in range(2, 10):
smi = 'C' * i
mol = Chem.MolFromSmiles(smi)
g = Graph.from_rdkit(mol)
assert(len(g.nodes) == i)
assert(len(g.edges) == i - 1)
def test_from_rdkit_options():
m = Chem.MolFromSmiles('CCOCC')
g = Graph.from_rdkit(m, bond_type='order')
assert('order' in g.edges.columns)
g = Graph.from_rdkit(m, bond_type='type')
assert('type' in g.edges.columns)
g = Graph.from_rdkit(m, set_ring_list=True)
assert('ring_list' in g.nodes.columns)
g = Graph.from_rdkit(m, set_ring_list=False)
assert('ring_list' not in g.nodes.columns)
g = Graph.from_rdkit(m, set_ring_stereo=True)
assert('ring_stereo' in g.edges.columns)
g = Graph.from_rdkit(m, set_ring_stereo=False)
assert('ring_stereo' not in g.edges.columns)
def test_from_rdkit_feature_atom_aromatic(testset):
smi, aromatic = testset
g = Graph.from_rdkit(Chem.MolFromSmiles(smi))
for n in g.nodes.rows():
assert(n.aromatic == aromatic)
def test_from_rdkit_feature_atom_hybridization(testset):
smi, hybridization = testset
g = Graph.from_rdkit(Chem.MolFromSmiles(smi))
for n in g.nodes.rows():
assert(n.hybridization == hybridization)
def test_from_rdkit_feature_atom_hcount(testset):
smi, hcount = testset
g = Graph.from_rdkit(Chem.MolFromSmiles(smi))
for n in g.nodes.rows():
assert(n.hcount == hcount)
def test_from_rdkit_feature_atom_charge(testset):
smi, charge = testset
g = Graph.from_rdkit(Chem.MolFromSmiles(smi))
assert(g.nodes.charge[0] == charge)
def test_from_rdkit_feature_atomic_number(testset):
smi, atomic_number = testset
g = Graph.from_rdkit(Chem.MolFromSmiles(smi))
for n in g.nodes.rows():
assert(n.atomic_number == atomic_number)
def test_from_rdkit_feature_bond_stereo(testset):
smi, stereo = testset
g = Graph.from_rdkit(Chem.MolFromSmiles(smi))
assert(g.edges.stereo[1] == stereo)
def test_from_rdkit_feature_bond_conjugated(testset):
smi, conjugated = testset
g = Graph.from_rdkit(Chem.MolFromSmiles(smi))
for n in g.edges.rows():
assert(n.conjugated == conjugated)
def test_from_rdkit_feature_bond_order(testset):
smi, order = testset
g = Graph.from_rdkit(Chem.MolFromSmiles(smi))
for n in g.edges.rows():
assert(n.order == order)
def test_from_rdkit_feature_atom_ring_list(testset):
smi, ring_list = testset
g = Graph.from_rdkit(Chem.MolFromSmiles(smi))
assert(set(g.nodes.ring_list[0]) == set(ring_list))