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jump-cellpainting / JUMP-Target

Lists and 384-well plate maps of compounds and genetic perturbations designed to assess connectivity in profiling assays
MIT License
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Structures with same name and different InChiKey in JUMP-Target 2 #24

Closed dkuhn closed 1 year ago

dkuhn commented 3 years ago

There are some compounds that have the same name/smiles but different InChiKey. I think that only the first InChiKey in the list should be used and the metada file should be adapted. Will create a new one with created/matched JUMPCP identifier.

dexamethasone | UREBDLICKHMUKA-QCYOSJOCSA | NUREBDLICKHMUKA-CXSFZGCWSA-N thiostrepton | NSFFHOGKXHRQEW-DVRIZHICSA | NNSFFHOGKXHRQEW-AIHSUZKVSA-N BVT-948 | LLPBUXODFQZPFH-UHFFFAOYSA | NAJVXVYTVAAWZAP-UHFFFAOYSA-N

niranjchandrasekaran commented 3 years ago

Hi @dkuhn, thanks for confirming this. @shntnu had also noticed this previously (https://github.com/jump-cellpainting/JUMP-Target/issues/9).

Will create a new one with created/matched JUMPCP identifier.

That would be great to have. Thanks!