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Sign upAdd DTXSIDs to all MassBank records with InChIKey match #66
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May 7, 2019
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I will take care of this. And I would like to give a short update about a related topic: I curated all records with any structural information available to contain proper InChI and InChI-Keys. There are just 900 records left which dont have structural information, just chemical names. |
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Great! |
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schymane commentedMay 7, 2019
@meier-rene @Treutler the EPA have set up a basic service that should allow retrieval of DTXSIDs by InChIKey, can you look into implementing this on the database end to add DTXSIDs to all records with matching entries for now, I will post a separate issue to get this into RMassBank and linked up in MassBank-web.
It's already in our Record format as
CH$LINK: COMPTOX DTXSID50274017
(https://github.com/MassBank/MassBank-web/blob/master/Documentation/MassBankRecordFormat.md)
https://actorws.epa.gov/actorws/chemIdentifier/v01/resolve?identifier=IKHGUXGNUITLKF-UHFFFAOYSA-N
https://actorws.epa.gov/actorws/chemIdentifier/v01/resolve.json?identifier=IKHGUXGNUITLKF-UHFFFAOYSA-N
https://actorws.epa.gov/actorws/chemIdentifier/v01/resolve.xml?identifier=IKHGUXGNUITLKF-UHFFFAOYSA-N
Any feedback re service to @ChemConnector
Thanks!