Dear all,
I used the pyLSD software (http://eos.univ-reims.fr/LSD/JmnSoft/PyLSD/)
to solve the problems
of isomer generation for the C11H24 and C12H9N formula.
The similarity of the two problems in only apparent.
The 159 isomers of formula C11H24 were generated within a few seconds.
I stopped
Hey Theo,
As others have mentioned, this is indeed a non-trivial problem.
One method would be to use a de novo molecular generator with the aim of
recovering these isomers.
The ability of a generator to generate isomers is actually one of the
benchmarks of a de novo method in GuacaMol.
i.e. how
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
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 mailto:the...@gmx.net>> wrote:
Dear RDKit-Community,
is there maybe a way with RDKit to generate random (but valid) molecules with a
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.
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
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
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