Update to 0.2.1:

bugfix for circular fingerprints.
Xiangyan93 · Dec 9, 2023 · a9b9fd1 · a9b9fd1
1 parent 3a23ad6
commit a9b9fd1
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diff --git a/mgktools/__init__.py b/mgktools/__init__.py
@@ -2,4 +2,4 @@
 # -*- coding: utf-8 -*-
 
 
-__version__ = '0.2.0'
+__version__ = '0.2.1'
diff --git a/mgktools/features_mol/features_generators.py b/mgktools/features_mol/features_generators.py
@@ -70,9 +70,8 @@ def morgan_counts_features_generator(self, mol: Union[str, Chem.Mol]) -> np.ndar
 
         return features
 
-    @staticmethod
-    def circular_features_generator(mol: Union[str, Chem.Mol]) -> np.ndarray:
-        circular_fp_featurizer = deepchem.feat.CircularFingerprint(size=2048, radius=8,
+    def circular_features_generator(self, mol: Union[str, Chem.Mol]) -> np.ndarray:
+        circular_fp_featurizer = deepchem.feat.CircularFingerprint(size=self.num_bits, radius=self.radius,
                                                                    sparse=False, smiles=True)
         features = circular_fp_featurizer.featurize([mol]).ravel()
         return features
Original file line number	Diff line number	Diff line change
Expand Up		@@ -2,4 +2,4 @@
		# -- coding: utf-8 --


		__version__ = '0.2.0'
		__version__ = '0.2.1'