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idslme / IDSL.SpectraPrediction

Predicting MS/MS spectra for chemical compounds using machine learning methods
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FAO-WHO-JECFA CID Spectra #1

Open barupal opened 2 months ago

barupal commented 2 months ago

Hi Tuan ( @NTuan-Nguyen ), Can you please simulate the CID spectra for attached compounds ? Thanks ! Dinesh

FAO_WHO_JECFA_Chemical_List_IDSL_ICEBERG_input.csv

NTuan-Nguyen commented 2 months ago

Hello Dinesh,

The simulated spectra is available at: https://zenodo.org/records/13760266

tobigithub commented 2 months ago

3602 unique inchikeys in FAO_WHO_JECFA_Chemical_List_IDSL_ICEBERG_input.csv and 3434 unique InChIKeys in output.