suppress deprecation warning in RDKitDescriptors

PatWalters · Jul 31, 2024 · 610dc60 · 610dc60
1 parent 6a3c942
commit 610dc60
Show file tree

Hide file tree

Showing 2 changed files with 5 additions and 2 deletions.
diff --git a/useful_rdkit_utils/__init__.py b/useful_rdkit_utils/__init__.py
@@ -15,4 +15,4 @@
 from .split_utils import *
 from .scaffold_finder import *
 
-__version__ = "0.61"
+__version__ = "0.62"
diff --git a/useful_rdkit_utils/descriptors.py b/useful_rdkit_utils/descriptors.py
@@ -11,6 +11,7 @@
 from rdkit.Chem.Descriptors import MolWt, MolLogP, NumHDonors, NumHAcceptors, TPSA
 from rdkit.Chem.rdchem import Mol
 from tqdm.auto import tqdm
+import warnings
 
 
 # ----------- Descriptors and fingerprints
@@ -116,7 +117,9 @@ def calc_mol(self, mol: Mol) -> np.ndarray:
         :return: a numpy array with descriptors
         """
         if mol is not None:
-            res = np.array([apply_func(name, mol) for name in self.desc_names], dtype=float)
+            with warnings.catch_warnings():
+                warnings.simplefilter("ignore", category=DeprecationWarning)
+                res = np.array([apply_func(name, mol) for name in self.desc_names], dtype=float)
         else:
             res = np.array([None] * len(self.desc_names))
         return res