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cheminfo / dereplication

Computing similarity between experimental and predicted mass spectra.
https://cheminfo.github.io/dereplication/
MIT License
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Check that all the experimental products are in the reference DB #3

Closed lpatiny closed 4 years ago

opatiny commented 4 years ago

We append the idCode and the idCodeNoStereo to each entry of experiments.json and predictions.json using openchemlib. We can then use idCodeNoStereo to verify if all entries of experiments.json have a match in the predictions.

The script is data/checkData.js.

opatiny commented 4 years ago

On 2020.04.07 9:30 AM, we have 782 experimental spectra with a match in predictions.