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<mailto:gyromagne...@gmail.com>> wrote: [You don't often get email from gyromagne...@gmail.com<mailto: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 _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net<mailto:Rdkit-discuss@lists.sourceforge.net> https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.sourceforge.net%2Flists%2Flistinfo%2Frdkit-discuss&data=04%7C01%7Cjhjensen%40chem.ku.dk%7C2b00aad0f20a4547f64708d9ba322450%7Ca3927f91cda14696af898c9f1ceffa91%7C0%7C0%7C637745546797073496%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=NSXDodEMYH9B9ak6mmB8ogTtApi8MYaWJ0pr9fJJElQ%3D&reserved=0
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