unit testing (41575193) · Commits · 钟慕尧 / deepchem

deepchem/feat/init.py

+9 −7

Original line number	Diff line number	Diff line
		@@ -38,8 +38,7 @@ from deepchem.feat.complex_featurizers import RdkitGridFeaturizer
		from deepchem.feat.complex_featurizers import NeighborListAtomicCoordinates
		from deepchem.feat.complex_featurizers import NeighborListComplexAtomicCoordinates
		from deepchem.feat.complex_featurizers import (
		ComplexNeighborListFragmentAtomicCoordinates,
		)
		ComplexNeighborListFragmentAtomicCoordinates,)
		from deepchem.feat.complex_featurizers import ContactCircularFingerprint
		from deepchem.feat.complex_featurizers import ContactCircularVoxelizer
		from deepchem.feat.complex_featurizers import SplifFingerprint
		@@ -65,3 +64,6 @@ try:
		from deepchem.feat.smiles_tokenizer import BasicSmilesTokenizer
		except ModuleNotFoundError:
		pass

		# support classes
		from deepchem.feat.molecule_featurizers import GraphMatrix
		No newline at end of file

+1 −0

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		@@ -4,6 +4,7 @@ from deepchem.feat.molecule_featurizers.bp_symmetry_function_input import BPSymm
		from deepchem.feat.molecule_featurizers.circular_fingerprint import CircularFingerprint
		from deepchem.feat.molecule_featurizers.coulomb_matrices import CoulombMatrix
		from deepchem.feat.molecule_featurizers.coulomb_matrices import CoulombMatrixEig
		from deepchem.feat.molecule_featurizers.molgan_featurizer import GraphMatrix
		from deepchem.feat.molecule_featurizers.maccs_keys_fingerprint import MACCSKeysFingerprint
		from deepchem.feat.molecule_featurizers.mordred_descriptors import MordredDescriptors
		from deepchem.feat.molecule_featurizers.mol2vec_fingerprint import Mol2VecFingerprint

+18 −13

Original line number	Diff line number	Diff line
		import unittest
		import numpy as np
		from deepchem.feat.molecule_featurizers.molgan_featurizer import GraphMatrix
		from deepchem.feat.molecule_featurizers import GraphMatrix


		class TestGraphMatrix(unittest.TestCase):
		def test_graph_matrix():

		def test_graph_matrix(self):

		max_atom_count = 5
		atom_array = [7, 7, 7, 8, 8, 8, 9, 6]
		@@ -15,7 +16,11 @@ class TestGraphMatrix(unittest.TestCase):
		graph_matrix = GraphMatrix(adjacency_matrix=A, node_features=X)
		assert isinstance(graph_matrix.adjacency_matrix, np.ndarray)
		assert isinstance(graph_matrix.node_features, np.ndarray)
		assert isinstance(graph_matrix.adjacency_matrix.dtype, np.float32)
		assert isinstance(graph_matrix.node_features.dtype, np.float32)
		assert graph_matrix.adjacency_matrix.dtype == np.float32
		assert graph_matrix.node_features.dtype == np.int32
		assert graph_matrix.adjacency_matrix.shape == A.shape
		assert graph_matrix.node_features.shape == X.shape


		if __name__ == '__main__':
		unittest.main()

0 → 100644

+25 −0

Original line number	Diff line number	Diff line
		import unittest
		from deepchem.feat.molecule_featurizers import MolGanFeaturizer
		from deepchem.feat.molecule_featurizers import GraphMatrix


		class TestMolganFeaturizer(unittest.TestCase):

		def test_featurizer_smiles(self):
		smiles = [
		'C#C[C@@]1(C)[NH2+][CH+]N[C@@H]1C', '[NH-][CH+]Oc1nnon1',
		'Cn1ncc2c1C=CC2', 'O=C[C@@H]1[C@H]2[C@H]3[C@@H]1[C@H]1[C@@H]2[N@@H+]31',
		'C#Cc1[nH]cnc1C#N', 'N#C[C@]1(N)CO[C@H]1CO',
		'C[C@@H]1C(NO)C[C@@H]2O[C@@H]21', 'OC1CC=CC1', 'Cn1c(O)ccc1CO',
		'[NH-]C1OC[C@@]2(C=O)N[C@@H]12', 'incorrect smiles'
		]

		featurizer = MolGanFeaturizer()
		data = featurizer.featurize(smiles)
		incorrect = list(filter(lambda x: not isinstance(x, GraphMatrix), data))
		assert len(data) == len(smiles)
		assert len(incorrect) == 1


		if __name__ == '__main__':
		unittest.main()