Re: [Rdkit-discuss] Define identical atoms in SMARTS pattern

Thanks you to David, Ivan, and Hao for the very useful answers. Best regards, Jan > On 24 Jul 2020, at 15.51, Jan Halborg Jensen wrote: > > Is there a way to find a [C]([#X])[#X] pattern, where X=X, that finds C(C)C, > C(O)O, C(F)F, etc., but not C(C)O, etc.? > > Best regards, Jan > >

Re: [Rdkit-discuss] Define identical atoms in SMARTS pattern

Hi Jan, I have implemented this using some additional logic on smarts as David has mentioned. I found this easiest to do by using reaction smarts. Take your smarts, add identifiers to them, then add them to the product. Example: [C]([#X:1])[#X:2]>>[#X:1][#X:2]. Then go through the products and

Re: [Rdkit-discuss] Define identical atoms in SMARTS pattern

Hi Jan, I think you will have to add some extra logic to your program to check the hit atoms are the same. I don’t think you can do it directly in SMARTS. Best regards, Dave On Fri, 24 Jul 2020 at 15:08, Jan Halborg Jensen wrote: > Is there a way to find a [C]([#X])[#X] pattern, where X=X,

[Rdkit-discuss] Define identical atoms in SMARTS pattern

Is there a way to find a [C]([#X])[#X] pattern, where X=X, that finds C(C)C, C(O)O, C(F)F, etc., but not C(C)O, etc.? Best regards, Jan ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net