Re: [Rdkit-discuss] Question on substructure search

2023-06-14 Thread Storer, Joey (J) via Rdkit-discuss
, Joey (J) 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

Re: [Rdkit-discuss] Question on substructure search

2023-06-14 Thread Patrick Walters
Patrick Walters > *Sent:* Tuesday, June 13, 2023 5:54 PM > *To:* Storer, Joey (J) > *Cc:* rdkit-discuss@lists.sourceforge.net > *Subject:* Re: [Rdkit-discuss] Question on substructure search > > > > * CAUTION:* This email originated from outside of the organization. Do > n

Re: [Rdkit-discuss] Question on substructure search

2023-06-13 Thread Patrick Walters
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-discuss] Question on substructure search

2023-06-13 Thread Storer, Joey (J) via Rdkit-discuss
Hi RDKit masters, rdkit.__version__ = 2023.03.1 I am trying to match structures with a double bond in a 5-membered ring. [cid:image001.png@01D99E14.494E8F00] Then checking if this works in the sulfur case: [cid:image002.png@01D99E14.494E8F00] [cid:image003.png@01D99E14.494E8F00] Thanks for