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More graceful handling of libraries containing nonsensical entries (e.g. water loss on molecule containing no oxygen atoms) #3107

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Commits on Aug 7, 2024

  1. In ExceptionWeb report https://skyline.ms/announcements/home/issues/e…

    …xceptions/thread.view?entityId=14a60bd2-3604-103d-a666-22f53556a042&_anchor=65275 a call to ViewLibraryDlg.AddAllPeptides with an water loss adduct on a molecule with no O in it throws an exception. Instead, let's just skip it and put a warning in the immediate window. (Ideally it wouldn't be in the library in the first place, but we don't have any data on how the library was created)
    bspratt committed Aug 7, 2024
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Commits on Aug 13, 2024

  1. Merge branch 'master' into Skyline/work/20240807_graceful_handling_ad…

    …duct_molecule_mismatch
    bspratt authored Aug 13, 2024
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Commits on Aug 14, 2024

  1. Introducing

    public class InvalidChemicalModificationException : IOException
    which is thrown when a loss would remove more atoms than are found in a molecular formula e.g. water loss from C2S5H12 (no oxygen), or label would change more atoms than are in the formula e.g. 3C' on C2S5H12
    
    We now catch this exception in LibraryExplorer and adjust display accordingly
    bspratt committed Aug 14, 2024
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  2. Merge branch 'master' into Skyline/work/20240807_graceful_handling_ad…

    …duct_molecule_mismatch
    bspratt authored Aug 14, 2024
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  4. Merge branch 'Skyline/work/20240807_graceful_handling_adduct_molecule…

    …_mismatch' of https://github.com/ProteoWizard/pwiz into Skyline/work/20240807_graceful_handling_adduct_molecule_mismatch
    bspratt committed Aug 14, 2024
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Commits on Aug 20, 2024

  1. Merge branch 'master' into Skyline/work/20240807_graceful_handling_ad…

    …duct_molecule_mismatch
    bspratt authored Aug 20, 2024
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Commits on Sep 4, 2024

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  3. Merge branch 'Skyline/work/20240807_graceful_handling_adduct_molecule…

    …_mismatch' of https://github.com/ProteoWizard/pwiz into Skyline/work/20240807_graceful_handling_adduct_molecule_mismatch
    bspratt committed Sep 4, 2024
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Commits on Sep 9, 2024

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Commits on Sep 10, 2024

  1. manual merge of commit 721ae29

    * Fix a bug in m/z calculation where the mass of the adduct was not being added to molecules described only as a mass with no chemical formula. (#3151)
    bspratt committed Sep 10, 2024
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  2. Merge remote-tracking branch 'remotes/origin/master' into Skyline/wor…

    …k/20240807_graceful_handling_adduct_molecule_mismatch
    bspratt committed Sep 10, 2024
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Commits on Sep 11, 2024

  1. Merge branch 'master' into Skyline/work/20240807_graceful_handling_ad…

    …duct_molecule_mismatch
    bspratt authored Sep 11, 2024
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Commits on Sep 24, 2024

  1. Merge branch 'master' into Skyline/work/20240807_graceful_handling_ad…

    …duct_molecule_mismatch
    bspratt authored Sep 24, 2024
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Commits on Sep 25, 2024

  1. Merge branch 'master' into Skyline/work/20240807_graceful_handling_ad…

    …duct_molecule_mismatch
    bspratt authored Sep 25, 2024
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Commits on Sep 30, 2024

  1. Merge branch 'master' into Skyline/work/20240807_graceful_handling_ad…

    …duct_molecule_mismatch
    bspratt authored Sep 30, 2024
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Commits on Oct 8, 2024

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  3. Make the error message more prominent

    Show the spectrum even if m/z can't be calculated
    bspratt committed Oct 8, 2024
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Commits on Oct 17, 2024

  1. Merge branch 'master' into Skyline/work/20240807_graceful_handling_ad…

    …duct_molecule_mismatch
    bspratt authored Oct 17, 2024
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  3. Merge branch 'Skyline/work/20240807_graceful_handling_adduct_molecule…

    …_mismatch' of https://github.com/ProteoWizard/pwiz into Skyline/work/20240807_graceful_handling_adduct_molecule_mismatch
    bspratt committed Oct 17, 2024
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