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Sign upInChIKey and matching DTXSID dump for MassBank #77
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There was no script available to create exactly the information you requested. For later usage the script to create that report:
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Thanks @meier-rene - DTXSIDs sent to @ChemConnector to update and I'll be using the InChIKeys to update NORMAN-SLE shortly Thanks for the rapid turnover ;-) |
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@meier-rene the CompTox list is updated with all public DTXSIDs from your dump, here's the list of non-public entries (390 total) that we should remove, see #68. |
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schymane commentedJun 17, 2019
@meier-rene are you able to produce a dump file with all InChIKeys in MassBank and, where they have them, the corresponding DTXSIDs? I need all the InChIKeys for one file, and all the DTXSIDs for another.
I've browsed and found several varients of such files, but not one containing exactly this information paired. If you have one already that I missed, please point me to it ;-)
Thanks!