Block logs for physchem descriptors (#49)

* block logs for physchem descriptors
* version bump

Author: c-w-feldmann

molpipeline/mol2any/mol2rdkit_phys_chem.py

@@ -16,6 +16,7 @@
 import numpy as np
 import numpy.typing as npt
 from loguru import logger
+from rdkit import rdBase
 from rdkit import Chem
 from rdkit.Chem import Descriptors
 from sklearn.preprocessing import StandardScaler
@@ -133,13 +134,15 @@ def pretransform_single(
             Descriptor vector for given molecule. None if calculation failed.
         """
         vec = np.full((len(self._descriptor_list),), np.nan)
+        log_block = rdBase.BlockLogs()  # pylint: disable=unused-variable
         for i, name in enumerate(self._descriptor_list):
             descriptor_func = RDKIT_DESCRIPTOR_DICT[name]
             try:
                 vec[i] = descriptor_func(value)
             except Exception:  # pylint: disable=broad-except
                 if self._log_exceptions:
                     logger.exception(f"Failed calculating descriptor: {name}")
+        del log_block
         if not self._return_with_errors and np.any(np.isnan(vec)):
             return InvalidInstance(self.uuid, "NaN in descriptor vector", self.name)
         return vec

pyproject.toml

@@ -11,7 +11,7 @@ authors = [
     {name = "Jochen Sieg"}
 ]
 description = "Integration of rdkit functionality into sklearn pipelines."
-version = "0.8.4"
+version = "0.8.5"
 readme = "README.md"
 
 [tool.setuptools.dynamic]