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greglandrum avatar greglandrum commented on September 23, 2024

I would expect the first four InChIs above to work as long as you don't provide them as unicode (this is a known limitation in the code at the moment).

The last four are not valid InChIs (they don't start with "InChI="), so I would not expect them to work at all.

Do the first four work if you provide them as standard strings and not unicode?

from homebrew-rdkit.

supern8ent avatar supern8ent commented on September 23, 2024

Gosh, I'm sorry. In all my attempts I never tried both dropping the u (for unicode) and leaving in "InChi=" at the same time. At some point I misinterpreted the exception which includes "rdkit.Chem.rdinchi.InchiToMol(unicode, bool, bool)" to mean that unicode was expected.

Thank you very much for straightening that out.

from homebrew-rdkit.

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