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:[email protected]] Respectfully, Joey Storer General Business From: Patrick Walters <[email protected]> Sent: Tuesday, June 13, 2023 5:54 PM To: Storer, Joey (J) <[email protected]> Cc: [email protected] Subject: Re: [Rdkit-discuss] Question on substructure search CAUTION: This email originated from outside of the organization. Do not click links or open attachments unless you recognize the sender and know the content is safe. 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 <[email protected]<mailto:[email protected]>> 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:[email protected]] Then checking if this works in the sulfur case: [cid:[email protected]] [cid:[email protected]] Thanks for your thoughts. Joey Storer Core R&D, Dow Inc. General Business _______________________________________________ Rdkit-discuss mailing list [email protected]<mailto:[email protected]> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss<https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.sourceforge.net%2Flists%2Flistinfo%2Frdkit-discuss&data=05%7C01%7CJWStorer%40dow.com%7Cef8f5f9b53904a9b834108db6c58aa3c%7Cc3e32f53cb7f4809968d1cc4ccc785fe%7C0%7C0%7C638222900300464962%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=qzcacVhzlX8ALR%2B6bv2PO2xMJ9gpKqs2QN1J6xWrwUg%3D&reserved=0>
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