def test_default_featurizer(self):
smiles = ["C1=CC=CN=C1", "O=C(NCc1cc(OC)c(O)cc1)CCCC/C=C/C(C)C"]
featurizer = MolGraphConvFeaturizer()
graph_feat = featurizer.featurize(smiles)
assert len(graph_feat) == 2
# assert "C1=CC=CN=C1"
assert graph_feat[0].num_nodes == 6
assert graph_feat[0].num_node_features == 30
assert graph_feat[0].num_edges == 12
# assert "O=C(NCc1cc(OC)c(O)cc1)CCCC/C=C/C(C)C"
assert graph_feat[1].num_nodes == 22
assert graph_feat[1].num_node_features == 30
assert graph_feat[1].num_edges == 44
def test_featurizer_with_use_partial_charge(self):
smiles = ["C1=CC=CN=C1", "O=C(NCc1cc(OC)c(O)cc1)CCCC/C=C/C(C)C"]
featurizer = MolGraphConvFeaturizer(use_partial_charge=True)
graph_feat = featurizer.featurize(smiles)
assert len(graph_feat) == 2
# assert "C1=CC=CN=C1"
assert graph_feat[0].num_nodes == 6
assert graph_feat[0].num_node_features == 31
assert graph_feat[0].num_edges == 12
# assert "O=C(NCc1cc(OC)c(O)cc1)CCCC/C=C/C(C)C"
assert graph_feat[1].num_nodes == 22
assert graph_feat[1].num_node_features == 31
assert graph_feat[1].num_edges == 44
def test_featurizer_with_self_loop(self):
smiles = ["C1=CC=CN=C1", "O=C(NCc1cc(OC)c(O)cc1)CCCC/C=C/C(C)C"]
featurizer = MolGraphConvFeaturizer(add_self_edges=True)
graph_feat = featurizer.featurize(smiles)
assert len(graph_feat) == 2
# assert "C1=CC=CN=C1"
assert graph_feat[0].num_nodes == 6
assert graph_feat[0].num_node_features == 39
assert graph_feat[0].num_edges == 12 + 6
assert graph_feat[0].num_edge_features == 11
# assert "O=C(NCc1cc(OC)c(O)cc1)CCCC/C=C/C(C)C"
assert graph_feat[1].num_nodes == 22
assert graph_feat[1].num_node_features == 39
assert graph_feat[1].num_edges == 44 + 22
assert graph_feat[1].num_edge_features == 11