Various Cheminformatic, Curation and Mass Spectrometry Functions
RChemMass combines many useful functions for manipulating structures, retrieving identifiers, calculating values etc. with a focus on functions relevant for non-target small molecule mass spectrometry (hence RChemMass = R+Cheminformatics+MassSpec). This builds on many functions authored by others - thank you to those who have contributed indirectly through their work and discussions! Function specific contributors are mentioned in the function documentation.
RChemMass includes work done at the Swiss Federal Institute of Aquatic Science and Technology (Eawag) and the Luxembourg Centre for Systems Biomedicine, University of Luxembourg.