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Todor Kondić authored
* state (base_conf): Update. Decorates the return object with class `state'. New class `state'. (get_metfrag_targets, metfrag_on_state): New functions. (write_metfrag_config): Update. Add checks for ion_mz and adduct not being more, or less than one. Also, make filenames nicer and fix the spectral separator. (metfrag_run_many, metfrag_run_many_w_futures): New functions to run metfrag. tests: New tests and snapshots.
Todor Kondić authored* state (base_conf): Update. Decorates the return object with class `state'. New class `state'. (get_metfrag_targets, metfrag_on_state): New functions. (write_metfrag_config): Update. Add checks for ion_mz and adduct not being more, or less than one. Also, make filenames nicer and fix the spectral separator. (metfrag_run_many, metfrag_run_many_w_futures): New functions to run metfrag. tests: New tests and snapshots.
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