[Rdkit-discuss] Random structure generator based on chemical formula?
Open-Source Cheminformatics and Machine Learning
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From: theozh <th...@gm...> - 2020-06-13 08:54:57
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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. |