Added our own implementation of SPLASH spectra hash #1498
Merged
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
I was first hesitant because of possible incompatible implementations, but I now ported https://github.com/berlinguyinca/spectra-hash/tree/master/core so that we can also use the ChemClipse data types and not have a redundant implementation of spectra and ions especially for performance reasons. Another point is that the provided Maven package is hosted on an unreliable university server that is incompatible with the current version of Maven, and I don't see progress on berlinguyinca/spectra-hash#48.
Use case for this is duplicate detection on mass spectra databases. It is shown in the library MS editor and you can copy it and paste for example at https://massbank.eu/MassBank/Search