pyopenms
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Generating theoretical fragment spectra is central to many identification tasks in computational mass spectrometry. TheoreticalSpectrumGenerator can be configured to generate tandem MS spectra from a given peptide charge combination. There are various parameters which influence the generated ions e.g. simulating different fragmentation techniques.
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Dec 4, 2021 - Jupyter Notebook
Select specified scans and precursors from a mzML file
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Jun 8, 2021 - Python
The AASequence class handles amino acid sequences in OpenMS. A string of amino acid residues can be turned into a instance of AASequence to provide some commonly used operations like chemical formula, weight, and isotope distribution calculations.
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Nov 13, 2021 - Jupyter Notebook
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