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dynamic generation of SMILES for PTMs #199

Merged
merged 8 commits into from
Aug 8, 2024
Merged

dynamic generation of SMILES for PTMs #199

merged 8 commits into from
Aug 8, 2024

Commits on Jul 16, 2024

  1. NEW: dynamic generation of SMILES for PTMs

    Mikhail Lebedev committed Jul 16, 2024
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Commits on Jul 23, 2024

  1. Merge pull request #207 from MannLabs/development 

    Making sure modifications.tsv is up to date
    @boopthesnoot
    boopthesnoot authored Jul 23, 2024
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Commits on Jul 30, 2024

  1. NEW: modification.tsv now has SMILES

    Mikhail Lebedev committed Jul 30, 2024
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  2. FIX: import

    Mikhail Lebedev committed Jul 30, 2024
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Commits on Aug 7, 2024

  1. ENH: wrapped SMILES functionality in a class for lazy loading

    Mikhail Lebedev committed Aug 7, 2024
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  2. Merge branch 'development' into smiles

    @boopthesnoot
    boopthesnoot authored Aug 7, 2024
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Commits on Aug 8, 2024

  1. NEW: atom name validation in ChemicalCompositonFormula

    Mikhail Lebedev committed Aug 8, 2024
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  2. Merge remote-tracking branch 'origin/smiles' into smiles

    Mikhail Lebedev committed Aug 8, 2024
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