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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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Added individual steps and test case for score computation with whole isotope table #82

Closed hechth closed 3 years ago

hechth commented 3 years ago

Added files needed to run multilevel annotation steps 2-5 from master. Removed KEGG specific things from step 3. Changed parallel loop in step 5 to be sequential -> this breaks consitency with the master outputs. Added dependencies that come from these files to conda environment and DESCRIPTION. Pinned most versions in the conda dev environment file for consistency. Added test case for october score computation version which uses a precomputed isotope table. Refactored get_chemscore and isotope detection part further.

Added test for advanced annotation on single dataset.

Closes #69 Closes #70 Closes #72 Closes #83

martenson commented 3 years ago

The image with the current version (as of commit fced080) has been pushed as october3 to https://hub.docker.com/layers/174043688/recetox/recetox-xmsannotator/october3/images/sha256-995fee1fafbe502d33ce97f7c01f5ba3130392ad6d67993111b1da5170c925ca?context=repo

Please try it.