Prepare a function that makes SMILES data from the compound name

BCCDC-DSI / RADD

Consult at the BCCDC for Mass Spectrometry

MIT License

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Closed Afraz496 closed 5 days ago

Afraz496 commented 1 week ago

There is a good package called rdkit which helps you generate SMILES data from the compound name

There are some additional consideraitons:

Fill in the remaining SMILES information by using a databse
Investigate alternative techniques like using a beautifulsoup script to fill in the remaining items and web browser

Afraz496 commented 5 days ago

Used a pubchem direct query on the internet which appears to be the most comprehensive. Review src/smiles.py for more info.