Having QCxMS as a Galaxy tool would allow us to predict spectra for compounds without having to use the supercomputer interface and deal with those problems.
Therefore, it would be great to have a Galaxy wrapper for the QCxMS neutral run and the production run. The tool should output an MSP file containing the single predicted spectrum.
[x] QCxMS neutral run
[x] QCxMS production run
[ ] Discuss the implementation of further datatypes - coord
[x] iMPLEMENTING TEST CASES FOR THE NEUTRAL RUN -> 2 trajectories, check collections for elements and other outputs for similar size
[x] add a dummy test for the production run
[x] reintroduce python version again in the template or add as dependency - see here for best practices
[x] add script to change output type from jdx to msp
Having QCxMS as a Galaxy tool would allow us to predict spectra for compounds without having to use the supercomputer interface and deal with those problems.
Therefore, it would be great to have a Galaxy wrapper for the QCxMS neutral run and the production run. The tool should output an MSP file containing the single predicted spectrum.