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Compound name missing in some database entries (matchms database cleaning) #590

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Philipbear opened this issue Dec 11, 2023 · 1 comment
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enhancement New feature or request

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@Philipbear
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Philipbear commented Dec 11, 2023

Hi,

Some of the compound names are missing in cleaned database. See an example below. It would be good to fill this out. Thanks.

Screenshot 2023-12-11 at 11 15 04 AM

Shipei

@niekdejonge niekdejonge added the enhancement New feature or request label Dec 15, 2023
@niekdejonge
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Hi @Philipbear,

Thanks for pointing this out.
We were aware of this, to us (from a machine learning perspective) the inchi/smiles is the most valuable input source since it is computer-readable. Therefore, we put effort into retrieving smiles and inchi from pubchem based on compounds names, but not the other way around.
However, I can imagine that for human users of library matching compound names are sometimes more valuable. It is probably possible to also retrieve compound names from PubChem based on inchikey, when available. So we can certainly add this functionality in the future.

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