Dear all,
A solution to the SMILES generation problem proposed by Gyro two weeks
ago may be found
at https://github.com/nuzillard/SCCP/ .
It relies on the pyLSD software for computer-assisted structure
elucidation from NMR data,
even though pyLSD was not designed for nearly-unconstrained isomer
generation and counting.
PyLSD found 442,705 unique and valid SMILES while the text-based
(ultra-fast) scripts proposed
by Wim and Andrew resulted in 440,334 structures.
Unicity and validity were checked using rdkit.
I admit I did not attempt to compare my structure set with the one
obtained by Wim and Andrew.
Best regards,
Jean-Marc
Le 08/12/2021 à 11:02, Gyro Funch a écrit :
Hello,
I am not a chemist, but have been using RDKit to generate descriptors
and fingerprints for molecules with known SMILES. It is a very useful
package!
I have a problem on which I hope someone can provide some guidance.
My work is in the area of toxicology and I am interested in generating
SMILES for molecules referred to as 'short chain chlorinated
paraffins' (SCCP).
A general definition that is sometimes used is that an SCCP is given
by the molecular formula
C_{x} H_{2x-y+2} Cl_{y}
where
x = 10-13
y = 3-12
and the average chlorine content ranges from 40-70% by mass.
-----
Can anyone provide guidance on how to generate the list of SMILES
corresponding to the above rules?
Thank you very much for your help!
Kind regards,
gyro
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Jean-Marc Nuzillard
Directeur de Recherches au CNRS
Institut de Chimie Moléculaire de Reims
CNRS UMR 7312
Moulin de la Housse
CPCBAI, Bâtiment 18
BP 1039
51687 REIMS Cedex 2
France
ORCID : 0000-0002-5120-2556
Tel : +33 (0)3 26 91 82 10
http://www.univ-reims.fr/icmr
http://eos.univ-reims.fr/LSD/CSNteam.html
http://www.univ-reims.fr/LSD/
http://www.univ-reims.fr/LSD/JmnSoft/
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