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Chelsea486MHz avatar Chelsea486MHz commented on June 21, 2024 1

Hey. Turns out I was working on this a few hours ago, in C.

It's quite hard, you either need a generator that doesn't generate faulty compounds, or a database with different valid compound names.

I already have a small DB with basic alkanes, alkenes, alkynes, azanes, silanes, alcohols, aldehydes, ketones, and alkyl halides. I'm working on a molecule generator.

If anyone has some web programming skills, I'll just make a repo with the generator so it can be adapted on avogadr.io

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lambdacasserole avatar lambdacasserole commented on June 21, 2024

Really appreciated @Garuda1, when you put that repo up please do let me know and I'll look at porting/integrating it.

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dan2097 avatar dan2097 commented on June 21, 2024

If you're happy with being confined to only the >100 million compounds in PubChem then a simple way of doing this may be using their REST API:
e.g.
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/14969/property/isomericsmiles/txt
CIDs are typically assigned sequentially, so any number between 1 and ~131 million will give a different structure. A small percentage of CIDs won't give a structure as they correspond to structures where a PubChem depositor removed their deposition, perhaps as the structure they originally deposited was erroneous.

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