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CTS retrieving non-live CIDs #225

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schymane opened this issue Dec 13, 2019 · 2 comments
Open

CTS retrieving non-live CIDs #225

schymane opened this issue Dec 13, 2019 · 2 comments
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@schymane
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@schymane schymane commented Dec 13, 2019

We should make our default source of CIDs PubChem, and not CTS. There are too many discrepancies/error cropping up.
@meier-rene we may have to check the "status" of CIDs during validation, to catch and fix.

Example from freshly-created infolist:
https://pubchem.ncbi.nlm.nih.gov/compound/4644
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@tsufz tsufz commented Dec 13, 2019

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@schymane schymane commented Apr 16, 2020

getPcId will also return non-live CIDs for non-standard tautomeric forms. We can fix this using a function in RChemMass, but we should make sure we upgrade the getPcId function to automatically do this. On the "todo" list ...

> getPcId("NPZTUJOABDZTLV-UHFFFAOYSA-N")
[1] 2759291
> getPCIDs.CIDtype(getPcId("NPZTUJOABDZTLV-UHFFFAOYSA-N"),type="preferred")
[1] 135399369
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