AttributeError: 'Mol' object has no attribute 'pSmi'

[Saoge123]

Hi：
Thanks for your nice work.
The code works fine for most molecules, but there are some molecules that have following error.:

from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem import Draw
from rBRICS_public import *
import rdkit

m = Chem.MolFromSmiles('COc1cc2c(C3=C/C(N(CCNC(N)=O)C(N3CC2)=O)=N\c4c(C)cc(C)cc4C)cc1OC')
res = list(rBRICSDecompose(m))
sorted(res)

      2 m = Chem.MolFromSmiles('COc1cc2c(C3=C/C(N(CCNC(N)=O)C(N3CC2)=O)=N\c4c(C)cc(C)cc4C)cc1OC')
      3 ""
----> 5 res = list(rBRICSDecompose(m,returnMols=True))
      6 res[0]
      7 smis = [Chem.MolToSmiles(x,True) for x in res]

File ~/rBRICS_public.py:688, in rBRICSDecompose(mol, allNodes, minFragmentSize, onlyUseReactions, silent, keepNonLeafNodes, singlePass, returnMols)
    686 matched=True
    687 for nats,prod in prodSeq:
--> 688   pSmi = prod.pSmi
    689   #print '\t',nats,pSmi
    690   if pSmi not in allNodes:

AttributeError: 'Mol' object has no attribute 'pSmi'

I am not sure what the reason is, but there is nothing abnormal when using Chem.BRICS for processing

[LeiliZ]

Thank you for raising the issue!
Sorry for the late reply. The issue is with the rdkit sanitation problem. rBRICS very occasionally generates fragments that rdkit deems as illegal. I have applied a simple fix to the code so it will run without a problem now.