Merge pull request #8 from ChEB-AI/fix/nan-values

aditya0by0 · web-flow · commit 9d8174421aea · 2025-05-21T15:34:49.000+02:00
rdkit2d nan values are now correctly filtered
diff --git a/chebai_graph/preprocessing/properties.py b/chebai_graph/preprocessing/properties.py
@@ -155,5 +155,5 @@ def get_property_value(self, mol: Chem.rdchem.Mol):
         features_normalized = generator_normalized.processMol(
             mol, Chem.MolToSmiles(mol)
         )
-        np.nan_to_num(features_normalized)
+        np.nan_to_num(features_normalized, copy=False)
         return [features_normalized[1:]]

Original file line number	Diff line number	Diff line change
`@@ -155,5 +155,5 @@ def get_property_value(self, mol: Chem.rdchem.Mol):`
`155`	`155`	`features_normalized = generator_normalized.processMol(`
`156`	`156`	`mol, Chem.MolToSmiles(mol)`
`157`	`157`	`)`
`158`		`- np.nan_to_num(features_normalized)`
	`158`	`+ np.nan_to_num(features_normalized, copy=False)`
`159`	`159`	`return [features_normalized[1:]]`