Hi Theo, this kind of structure elucidation is unfortunately not as trivial as it may sound. Not based on RDKit, but maybe still worth looking at:
https://pubmed.ncbi.nlm.nih.gov/22985496/ https://sourceforge.net/projects/openmg/ Hope this helps, Nils Am 13.06.2020 um 10:54 schrieb theozh: > Dear RDKit-Community, > > is there maybe a way with RDKit to generate random (but valid) molecules with > a given chemical sumformula? > For example: > C12H9N could generate Carbazole as valid compound. > The output would be mol or SMILES. > > I haven't found (yet) anything in this direction in the RDKit documentation > and in the web. > But maybe I overlooked some modules, functions or examples which could be the > base for realizing such a random generator? > > Thank you for any hints, > Theo. > > > _______________________________________________ > 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
