Hi Joey, You can't use "[#0]" in a SMARTS. This is not a wildcard character. If you want a wildcard, you can use "*" for any atom, "A" for any aliphatic atom, "a" for any aromatic atom or "[A,a]" for any atom.
You also can't roundtrip SMARTS->SMILES->SMARTS. For more information, check out my SMARTS tutorial. https://colab.research.google.com/github/PatWalters/practical_cheminformatics_tutorials/blob/main/fundamentals/SMARTS_tutorial.ipynb Pat On Wed, Jun 14, 2023 at 10:49 AM Storer, Joey (J) <jwsto...@dow.com> wrote: > Hi Patrick and RDKit, > > > > *rdkit.__version__ = 2023.03.1* > > > > Here is a slightly more explicit variant tried because neither worked to > find a match: > > > > > > 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 > > > > * 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 < > 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. > > > > > > Then checking if this works in the sulfur case: > > > > > > > > Thanks for your thoughts. > > > > Joey Storer > > Core R&D, Dow Inc. > > > > > > > > > > General Business > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > 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> > >
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
