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RECETOX / recetox-xMSannotator

This is a custom adaptation of the original version of xMSannotator. It is a complete rewrite of the original functionality, following the same program structure.
GNU General Public License v3.0
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master: Refactored chemscore computation #64

Closed hechth closed 2 years ago

hechth commented 2 years ago

Refactored chemical score computation in master branch and extracted many functions such that the largest unit is 190 lines of code.

The main score computation function now has isotope computation part and the actual score computation part, so that they could be exchanged.

All functions are exported in the main multilevelannotation function for the parallel processing.

Closes #34