As Nils mentioned this is not trivial. There is a program that does this (molgen.de) but I believe it’s commercial. Have a look at DOI 10.1002/anie.200462457 and reference 7 in that paper.
It’s even more difficult if you only want realistic, i.e. stable and synthetically accessible, molecules. > On 13 Jun 2020, at 10.54, theozh <the...@gmx.net> wrote: > > 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://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.sourceforge.net%2Flists%2Flistinfo%2Frdkit-discuss&data=02%7C01%7Cjhjensen%40chem.ku.dk%7Cd1bccb857aae435de30d08d80f77988f%7Ca3927f91cda14696af898c9f1ceffa91%7C0%7C0%7C637276353634109727&sdata=7SdlYbVb3eA8pH%2BJq7X%2FO6nfnkz8I%2B5FiGxvc99VZm8%3D&reserved=0 _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
