some change

molgenevalmetric.py

@@ -115,7 +115,7 @@ def canonic_smiles(smiles_or_mol):
         return None
     return Chem.MolToSmiles(mol)
 
-def fraction_unique(gen, k=None, n_jobs=1, check_validity=True):
+def fraction_unique(gen, k=None, n_jobs=1, check_validity=False):
     """
     Calculates the fraction of unique molecules in a list of SMILES strings.
 
@@ -457,7 +457,10 @@ def qed_metric(gen):
 
 def logP_metric(gen):
     """
-    Computes the average RDKit's logP value for a list of SMILES strings.
+    Computes the average RDKit's logP value for a list of SMILES strings. 
+    LogP is the log of the partition coefficient of a solute between octanol and water, at near infinite dilution.
+    It is stated that LogP should be between 0 and 5 for a small molecule drug to be a candidate for oral administration.
+    Computed with RDKit's Crippen (Wildman and Crippen, 1999) estimation.
 
     Parameters:
     - gen (List[str]): List of generated SMILES strings.
@@ -488,6 +491,7 @@ def logP_metric(gen):
 def penalized_logp(gen):
     """
     Computes the average PyTDC's penalized logP value for a list of SMILES strings.
+    Captures LogP, SA and penalty for number of rings.    
 
     Parameters:
     - gen (List[str]): List of generated SMILES strings.