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🐛 fix bug
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nissy-dev committed Oct 22, 2020
1 parent 2305c15 commit 1cb981f
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Showing 4 changed files with 8 additions and 8 deletions.
2 changes: 1 addition & 1 deletion deepchem/feat/__init__.py
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from deepchem.feat.molecule_featurizers import CircularFingerprint
from deepchem.feat.molecule_featurizers import CoulombMatrix
from deepchem.feat.molecule_featurizers import CoulombMatrixEig
from deepchem.feat.molecule_featurizers import MACCSKeyFingerpint
from deepchem.feat.molecule_featurizers import MACCSKeysFingerpint
from deepchem.feat.molecule_featurizers import MordredDescriptors
from deepchem.feat.molecule_featurizers import Mol2VecFingerprint
from deepchem.feat.molecule_featurizers import MolGraphConvFeaturizer
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2 changes: 1 addition & 1 deletion deepchem/feat/molecule_featurizers/__init__.py
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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.maccs_keys_fingerpint import MACCSKeyFingerpint
from deepchem.feat.molecule_featurizers.maccs_keys_fingerpint import MACCSKeysFingerpint
from deepchem.feat.molecule_featurizers.mordred_descriptors import MordredDescriptors
from deepchem.feat.molecule_featurizers.mol2vec_fingerprint import Mol2VecFingerprint
from deepchem.feat.molecule_featurizers.one_hot_featurizer import OneHotFeaturizer
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from deepchem.feat.base_classes import MolecularFeaturizer


class MACCSKeyFingerpint(MolecularFeaturizer):
"""MACCS Key Fingerprint.
class MACCSKeysFingerpint(MolecularFeaturizer):
"""MACCS Keys Fingerprint.
The MACCS (Molecular ACCess System) keys are one of the most commonly used structural keys.
Please confirm the details in [1]_, [2]_.
Expand All @@ -32,7 +32,7 @@ def __init__(self):

def _featurize(self, mol: RDKitMol) -> np.ndarray:
"""
Calculate MACCS key fingerpint.
Calculate MACCS keys fingerpint.
Parameters
----------
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import unittest

from deepchem.feat import MACCSKeyFingerpint
from deepchem.feat import MACCSKeysFingerpint


class TestMACCSKeyFingerprint(unittest.TestCase):
class TestMACCSKeysFingerpintt(unittest.TestCase):
"""
Test MACCSKeyFingerpint.
"""
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"""
Test simple fingerprint.
"""
featurizer = MACCSKeyFingerpint()
featurizer = MACCSKeysFingerpint()
feature_sum = featurizer([self.mol])
assert feature_sum.shape == (1, 167)

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