Thank you very much for the pointer. I will investigate.
Kind regards,
Gyro
On 2021-12-08 11:15 AM, Jan Halborg Jensen wrote:
This package might do the trick:
https://doi.org/10.26434/chemrxiv-2021-gt5lb
On 8 Dec 2021, at 11.02, Gyro Funch <gyromagne...@gmail.com> wrote:
[You don't often get email from gyromagne...@gmail.com. Learn why
this is important at http://aka.ms/LearnAboutSenderIdentification.]
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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