Aromatizes an RDKit Molecule.
Reads QC Id information from a CSV file generated with the QCExporter.
Transforms a structure into another structure by applying several reactions provided as SMARTS values or Rxn Blocks.
Loads primary or secondary models
Iterates over Model and Calibration table pairwise.
Calculates SSMDs (strictly standardized mean difference) for all combinations of a selection of negative and a selection of positive controls.
View and select estimated primary or secondary models or combined models
Creates combined target+decoy sequence database from forward sequence database.
Protein inference based on an aggregation of the scores of the identified peptides.
Annotates MS/MS spectra using Comet.
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