Implement SPLASH hash - Githubissues

cheminfo / chromatography

Tools for storing, search and analyze GC/MS spectra

https://cheminfo.github.io/chromatography

MIT License

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Implement SPLASH hash #44

Open kjappelbaum opened 4 years ago

kjappelbaum commented 4 years ago

for MS it might be interesting to compute the SPLASH hash (https://splash.fiehnlab.ucdavis.edu/, https://www.nature.com/articles/nbt.3689) which might be neat to search databases. I can look into it.

lpatiny commented 4 years ago

Indeed I also heard from another group about this splash. Looks interesting.

This is however not related to chromatography.

I think you may create mass-processing package similar to https://github.com/cheminfo/nmr-processing that would include such methods. I would also migrate some of the mass related method from chromatography to this new package.