Thanks, it works! I appreciate that Rdkit is so strict in representation of
the the molecules and the substructures. I learned a lot in the mail list.
Hongbin Yang
From: Paolo ToscoDate: 2016-10-27 17:19To: 杨弘宾; rdkit-discussSubject: Re:
[Rdkit-discuss] The fragmentMatcher
Dear Hongbin,
I am afraid The SMARTS you are using is not valid, as no SSSR can have
less than 3 terms, or it wouldn't be a ring. If you change[a!r0] into,
for instance, [a!r3], then you'll find the match you are looking for.
Cheers,
p.
On 27/10/2016 09:36, 杨弘宾 wrote:
Hi,
I tryied
Hi,? ? I tryied using rdkit to match fragments with compounds only to find that
rdkit performed not well in SMARTS. The following is the notebook I worked.
from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem import FragmentMatcher
from rdkit.Chem.Draw import IPythonConsole
3 matches
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