Here's what I use.
not_organic_pat =
Chem.MolFromSmarts("[!#1;!C;!O;!N;!S;!P;!F;!Cl;!Br;!I;!c;!o;!n;!s;!p;!Na;!K;!Mg;!Ca;!Li]")
cisplatin = Chem.MolFromSmiles("[NH3+]-[Pt-2](Cl)(Cl)[NH3+]")
cisplatin.HasSubstructMatch(not_organic_pat)
On Sat, Mar 5, 2022 at 8:08 PM Rafael L via Rdkit-discuss <
rdkit-discuss@lists.sourceforge.net> wrote:
> Dear all, I remember having used some SMARTS-based function to flag
> structures containing "non-organic" atoms. It seems that there is a knime
> node for that (
> https://forum.knime.com/t/rdkit-molecule-substructure-filter-incorrectly-matches-aromatic-sulfur-atoms-molecule-as-metal-containing-compounds/12935),
> but I wasn't able to find any Python implementations. Does anyone know
> where to find it?
> Thanks in advance
>
> --
> *Rafael da Fonseca Lameiro*
> PhD Student - Medicinal and Biological Chemistry Group (NEQUIMED)
> São Carlos Institute of Chemistry - University of São Paulo - Brazil
> [image: orcid logo 16px] https://orcid.org/0000-0003-4466-2682
> _______________________________________________
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
