added the option to omit fragments in RDKitDescriptors

docs/source/conf.py

@@ -27,7 +27,7 @@
 author = 'Pat Walters'
 
 # The full version, including alpha/beta/rc tags.
-release = '0.5.1'
+release = '0.74'
 
 # The short X.Y version.
 parsed_version = re.match(

useful_rdkit_utils/__init__.py

@@ -15,4 +15,4 @@
 from .split_utils import *
 from .scaffold_finder import *
 
-__version__ = "0.73"
+__version__ = "0.74"

useful_rdkit_utils/descriptors.py

@@ -131,19 +131,23 @@ def smi2numpy_fp(smi: str, radius: int = 2, nBits: int = 2048) -> np.ndarray:
 class RDKitDescriptors:
     """ Calculate RDKit descriptors"""
 
-    def __init__(self: "RDKitDescriptors", hide_progress: bool = False) -> None:
+    def __init__(self: "RDKitDescriptors", hide_progress: bool = False, skip_fragments=False) -> None:
         """
         Initialize the RDKitDescriptors class.
 
         :param self: An instance of the RDKitDescriptors class
         :type self: RDKitDescriptors
         :param hide_progress: Flag to hide progress bar
         :type hide_progress: bool
+        :param skip_fragments: Flag to skip fragment descriptors
+        :type skip_fragments: bool
         :return: None
         :rtype: None
         """
         self.hide_progress = hide_progress
         self.desc_names: List[str] = sorted([x[0] for x in Descriptors.descList])
+        if skip_fragments:
+            self.desc_names = [x for x in self.desc_names if "fr_" not in x]
 
     def calc_mol(self, mol: Mol) -> np.ndarray:
         """Calculate descriptors for an RDKit molecule