Hi Nils,
thank you for the links and mentioning that this is not a trivial task.
This project looks very interesting.
However, unfortunately, I'm "bound" to Windows and the page says "Windows is
not supported yet".
The last activity seems to be 2 or 3 years ago...
Looks like at some point I shou
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:
> De
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 docume
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