Dear Paolo,
Thank you again for your code. Sorry for bothering you again. It works
all fine for monoterpenes but not for diterpenes, sesquiterpenes nor
triterpenes.
pattern: C~C~C(~C)~C
mol1: CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C([C@@H]2CC/C(=C/C(=O)O)/C)C)C
=> ((17, 18, 19, 20, 23), (16,
Dear Paolo,
Thank you for your reply.
I understand now... I did not use uniquify option first then only
uniquify=True. I thought the default would be uniquify=False.
Actually my problem is to find 2 distinct units of isoprene
(pattern) in the borneol (smiles) as
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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