Custom ema subroutine #1054
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Custom ema subroutine #1054
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…r a list of inchi_keys to get passed that subsets the atlas before doing RT alignment
…o config file for subsetting the full template atlas before RT alignment
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This commit adds the capability to do a custom targeted analysis by adding parameter to the standard config file.
All you need to do is add a parameter called "custom_compound_list" to the config file under a specific analysis - it's a list of inchi_keys to keep from the template atlas before doing alignment (see example below where the QC atlas isn't subset to a custom list but the EMA-POS atlas is). In this way the custom analysis is fully integrated into the metalas framework so anyone who wants to do a custom analysis can just add a list of inchi_keys to their config yaml file and they can proceed as normal with ISTD/EMA targeted analysis notebooks that are output. You can give a mixed list of inchi_keys and/or SMILES strings to keep from the template atlas.