cheminfo / mass-tools

Various projects dealing with molecular formula
https://cheminfo.github.io/mass-tools/
MIT License
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Function reactionFragmentation #126

Closed RicardoSilvestr closed 11 months ago

RicardoSilvestr commented 1 year ago

To do list:

  1. add comments to code applyReactions and applyOneReactantReaction (OCL utils)
  2. add default reactions DB to reactionFragmentation
  3. To fragmentation tree add EM
  4. Method to send first ocl from pubchem (the one displayed when using activesOrNaturals)
  5. Collection "inSilico" with the following structure:
    {
    _id: 'noStereoTautomer',
    data: {
      masses: [],
      tree: [],
      ocl: {
        idCode: '',
        coordinates: '',
      },
    },
    };
RicardoSilvestr commented 1 year ago

To do:

  1. Find a way to apply ionisation reactions to a max level without changing openchemlib-utils
  2. getMF calculates monoisotopic mass but charge needs to be taken into account in order to get m/z
  3. Resonance reactions should be applied to a maximal depth of 1 without changing openchemlib-utils
  4. Need to related maxDepth of applyReactions to the monoisotopic mass