Merge pull request #2139 from deepchem/weavefix (80cbecc6) · Commits · 钟慕尧 / deepchem

deepchem/feat/graph_features.py

+1 −1

Original line number	Diff line number	Diff line
		@@ -400,7 +400,7 @@ def bond_features(bond, use_chirality=False):
		]
		if use_chirality:
		bond_feats = bond_feats + one_of_k_encoding_unk(
		str(bond.GetStereo()), GraphConvCoonstants.possible_bond_stereo)
		str(bond.GetStereo()), GraphConvConstants.possible_bond_stereo)
		return np.array(bond_feats)

+14 −2

Original line number	Diff line number	Diff line
		@@ -55,10 +55,8 @@ def test_weave_single_carbon():
		"""Test that single carbon atom is featurized properly."""
		mols = ['C']
		featurizer = dc.feat.WeaveFeaturizer()
		#from rdkit import Chem
		mol_list = featurizer.featurize(mols)
		mol = mol_list[0]
		#mol = featurizer._featurize(Chem.MolFromSmiles("C"))

		# Only one carbon
		assert mol.get_num_atoms() == 1
		@@ -70,6 +68,20 @@ def test_weave_single_carbon():
		assert mol.get_pair_features().shape == (1 * 1, 14)


		def test_chiral_weave():
		"""Test weave features on a molecule with chiral structure."""
		mols = ["F\C=C\F"]
		featurizer = dc.feat.WeaveFeaturizer(use_chirality=True)
		mol_list = featurizer.featurize(mols)
		mol = mol_list[0]

		# Only 4 atoms
		assert mol.get_num_atoms() == 4

		# Test feature sizes for chirality
		assert mol.get_num_features() == 78


		def test_weave_alkane():
		"""Test on simple alkane"""
		mols = ['CCC']