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Be consistent with SMILES, InChI(Keys) standardized from Wikidata #109

Open Adafede opened 6 months ago

Adafede commented 6 months ago

Until https://github.com/lotusnprod/lotus-search/commit/ffcd80bd3363568aa8d779f57fa878f835cb0251 we were using the original SMILES and not the standardized one. But descriptors, InChI(Keys), etc are generated on the standardized one, leading the new tests failing.

@bjonnh We need to decide how to proceed, probably keeping the original SMILES somewhere but not as it is right now

Adafede commented 6 months ago

Fixed but worth a check