Hello Jan, thank you very much for your effort. It might take a while until I will have digested what you have implemented. So far, I don't have Jupyter Notebook installed and I'm running still RDKit 2019.03 or older. I'm running RDKit on Windows, but in general, it's might be a good opportunity to start with Linux.
best, Theo. Am 14.06.2020 um 12:48 schrieb Jan Halborg Jensen: > I whipped up something quick and dirty: > https://colab.research.google.com/drive/18esebASwEfPviu-zn9xIs1fwmED-7Yi3?usp=sharing > > >> On 13 Jun 2020, at 10.54, theozh <the...@gmx.net <mailto: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://lists.sourceforge.net/lists/listinfo/rdkit-discuss
