Implementation of the LC-MS²Struct model published in the manuscript "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data" by Bach et al.
The training and test splits should be only based on the first part of the InChIKey to put stereo-isomers into the same cross-validation fold. This also needs to be done, when in the candidate database the molecular identifier is, e.g., set to InChI (encoding the stereo information).
The training and test splits should be only based on the first part of the InChIKey to put stereo-isomers into the same cross-validation fold. This also needs to be done, when in the candidate database the molecular identifier is, e.g., set to InChI (encoding the stereo information).