Check conversion from 3- to 2-acyl group species

michaelwitting / LipidNetworkPredictR

Model based prediction of C. elegans lipids

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Check conversion from 3- to 2-acyl group species #3

Closed michaelwitting closed 2 years ago

michaelwitting commented 2 years ago

For example the DG kinase reactions converts DGs to PAs. Currently, DG(16:0/16:0/0:0) gets converted to PA(16:0/16:0/0:0), but should be PA(16:0/16:0).

tnaake commented 2 years ago

Hi @michaelwitting

This should be fixed now with the commit. Please have a look on the unit tests for the reactions (for the more specialized one I do not know if they are actually correct).