You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
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
The text was updated successfully, but these errors were encountered:
Hi:
Thanks for your nice work.
The code works fine for most molecules, but there are some molecules that have following error.:
I am not sure what the reason is, but there is nothing abnormal when using Chem.BRICS for processing
The text was updated successfully, but these errors were encountered: