Hi Patrick and RDKit,
rdkit.__version__ = 2023.03.1
Here is a slightly more explicit variant tried because neither worked to find a
match:
[cid:image001.png@01D99EAD.E1A5A380]
Respectfully,
Joey Storer
General Business
From: Patrick Walters <wpwalt...@gmail.com>
Sent: Tuesday, June 13, 2023 5:54 PM
To: Storer, Joey (J) <jwsto...@dow.com>
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] Question on substructure search
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Hi Joey,
You can get the intended result like this
pat = Chem.MolFromSmarts("*=C1*C=C*1")
mol = Chem.MolFromSmiles("C=C1SC=CS1")
mol.HasSubstructMatch(pat)
Pat
On Tue, Jun 13, 2023 at 4:49 PM Storer, Joey (J) via Rdkit-discuss
<rdkit-discuss@lists.sourceforge.net<mailto:rdkit-discuss@lists.sourceforge.net>>
wrote:
Hi RDKit masters,
rdkit.__version__ = 2023.03.1
I am trying to match structures with a double bond in a 5-membered ring.
[cid:image002.png@01D99EAD.E1A5A380]
Then checking if this works in the sulfur case:
[cid:image003.png@01D99EAD.E1A5A380]
[cid:image004.png@01D99EAD.E1A5A380]
Thanks for your thoughts.
Joey Storer
Core R&D, Dow Inc.
General Business
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