I've been using the substructure match with query molecules to do an
R-Group decomposition. This works well, except in the case where the query
molecule contains a 'bridged atom in a ring. Take this example (I've
replaced the irrelevant part with a Y atom for confidentiality)
I get both to be True using version 2020.03.04
On 21 Jul 2020, at 14.08, Quoc-Tuan DO
mailto:quoctuan...@greenpharma.com>> wrote:
Hello,
I am not very familiar with smiles/smarts and find the following results quite
puzzling:
>>> patt =
>>>
Hi Quoc-Tuan,
I can't reproduce your observations; I get True in both cases. Which
version of RDKit are you using?
One thing to note is that you are parsing a SMARTS with MolFromSmiles. I
wouldn't recommend that in general, although it appears that in this case
RDKit is lenient enough to accept
Hello,
I am not very familiar with smiles/smarts and find the following results quite puzzling:
>>> patt = Chem.MolFromSmiles('c1ccc(cc1)C~C2NC~Cc3c23.c1ccc(cc1)C~C2NC~Cc3c23')
>>> mol =
Hello,
I am not very familiar with smiles/smarts and find the following results quite puzzling:
>>> patt = Chem.MolFromSmiles('c1ccc(cc1)C~C2NC~Cc3c23.c1ccc(cc1)C~C2NC~Cc3c23')
>>> mol =
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