Comments (2)
This is really helpful, thank you!
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Hi,
Matching stereochemically-defined structures and their 2D equivalent is risky.
Especially if you later link it to bioactivity data.
Regarding your question, I would rather use InChIKeys to cross-reference them.
They were made therefore, not as SMILES, which are not unique.
In case you still want to match the 2D, you can do it by matching the 14 first characters only.
Side note 1:
Wikidata offers chembl ids, even it they might not be comprehensive:
SELECT * WHERE {
?item wdt:P592 ?chembl_id.
}
Side note 2:
All the pre-computed "2D SMILES" are also available at:
https://doi.org/10.5281/zenodo.5794106
Hope this answers your question
from lotus-web.
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