Loading deepchem/feat/fingerprints.py +15 −0 Original line number Diff line number Diff line Loading @@ -94,3 +94,18 @@ class CircularFingerprint(Featurizer): useBondTypes=self.bonds, useFeatures=self.features) return fp def __hash__(self): return hash((self.radius, self.size, self.chiral, self.bonds, self.features, self.sparse, self.smiles)) def __eq__(self, other): if not isinstance(self, other.__class__): return False return self.radius == other.radius and \ self.size == other.size and \ self.chiral == other.chiral and \ self.bonds == other.bonds and \ self.features == other.features and \ self.sparse == other.sparse and \ self.smiles == other.smiles deepchem/feat/graph_features.py +11 −0 Original line number Diff line number Diff line Loading @@ -358,6 +358,17 @@ class ConvMolFeaturizer(Featurizer): def feature_length(self): return 75 + len(self.atom_properties) def __hash__(self): atom_properties = tuple(self.atom_properties) return hash((self.master_atom, self.use_chirality, atom_properties)) def __eq__(self, other): if not isinstance(self, other.__class__): return False return self.master_atom == other.master_atom and \ self.use_chirality == other.use_chirality and \ tuple(self.atom_properties) == tuple(other.atom_properties) class WeaveFeaturizer(Featurizer): name = ['weave_mol'] Loading deepchem/feat/tests/test_features.py +35 −2 Original line number Diff line number Diff line """ Test featurizer class. """ import numpy as np import unittest from deepchem.feat import ConvMolFeaturizer, CircularFingerprint from deepchem.feat.basic import MolecularWeight from rdkit import Chem from deepchem.feat.basic import MolecularWeight class TestFeaturizer(unittest.TestCase): """ Tests for Featurizer. """ def setUp(self): """ Set up tests. Loading @@ -34,3 +35,35 @@ class TestFeaturizer(unittest.TestCase): f = MolecularWeight() rval = f([self.mol]) assert rval.shape == (1, 1) def test_convmol_hashable(self): featurizer1 = ConvMolFeaturizer(atom_properties=['feature']) featurizer2 = ConvMolFeaturizer(atom_properties=['feature']) featurizer3 = ConvMolFeaturizer() d = set() d.add(featurizer1) d.add(featurizer2) d.add(featurizer3) self.assertEqual(2, len(d)) featurizers = [featurizer1, featurizer2, featurizer3] for featurizer in featurizers: self.assertTrue(featurizer in featurizers) def test_circularfingerprint_hashable(self): featurizer1 = CircularFingerprint() featurizer2 = CircularFingerprint() featurizer3 = CircularFingerprint(size=5) d = set() d.add(featurizer1) d.add(featurizer2) d.add(featurizer3) self.assertEqual(2, len(d)) featurizers = [featurizer1, featurizer2, featurizer3] for featurizer in featurizers: self.assertTrue(featurizer in featurizers) Loading
deepchem/feat/fingerprints.py +15 −0 Original line number Diff line number Diff line Loading @@ -94,3 +94,18 @@ class CircularFingerprint(Featurizer): useBondTypes=self.bonds, useFeatures=self.features) return fp def __hash__(self): return hash((self.radius, self.size, self.chiral, self.bonds, self.features, self.sparse, self.smiles)) def __eq__(self, other): if not isinstance(self, other.__class__): return False return self.radius == other.radius and \ self.size == other.size and \ self.chiral == other.chiral and \ self.bonds == other.bonds and \ self.features == other.features and \ self.sparse == other.sparse and \ self.smiles == other.smiles
deepchem/feat/graph_features.py +11 −0 Original line number Diff line number Diff line Loading @@ -358,6 +358,17 @@ class ConvMolFeaturizer(Featurizer): def feature_length(self): return 75 + len(self.atom_properties) def __hash__(self): atom_properties = tuple(self.atom_properties) return hash((self.master_atom, self.use_chirality, atom_properties)) def __eq__(self, other): if not isinstance(self, other.__class__): return False return self.master_atom == other.master_atom and \ self.use_chirality == other.use_chirality and \ tuple(self.atom_properties) == tuple(other.atom_properties) class WeaveFeaturizer(Featurizer): name = ['weave_mol'] Loading
deepchem/feat/tests/test_features.py +35 −2 Original line number Diff line number Diff line """ Test featurizer class. """ import numpy as np import unittest from deepchem.feat import ConvMolFeaturizer, CircularFingerprint from deepchem.feat.basic import MolecularWeight from rdkit import Chem from deepchem.feat.basic import MolecularWeight class TestFeaturizer(unittest.TestCase): """ Tests for Featurizer. """ def setUp(self): """ Set up tests. Loading @@ -34,3 +35,35 @@ class TestFeaturizer(unittest.TestCase): f = MolecularWeight() rval = f([self.mol]) assert rval.shape == (1, 1) def test_convmol_hashable(self): featurizer1 = ConvMolFeaturizer(atom_properties=['feature']) featurizer2 = ConvMolFeaturizer(atom_properties=['feature']) featurizer3 = ConvMolFeaturizer() d = set() d.add(featurizer1) d.add(featurizer2) d.add(featurizer3) self.assertEqual(2, len(d)) featurizers = [featurizer1, featurizer2, featurizer3] for featurizer in featurizers: self.assertTrue(featurizer in featurizers) def test_circularfingerprint_hashable(self): featurizer1 = CircularFingerprint() featurizer2 = CircularFingerprint() featurizer3 = CircularFingerprint(size=5) d = set() d.add(featurizer1) d.add(featurizer2) d.add(featurizer3) self.assertEqual(2, len(d)) featurizers = [featurizer1, featurizer2, featurizer3] for featurizer in featurizers: self.assertTrue(featurizer in featurizers)
