annotate test-data/test.yml @ 2:060b9d9ec8cf draft default tip

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"

ramachandran1:
  phi:
    atom1:
     segid: HET
     resid: 3
     name: O5
    atom2:
     segid: HET
     resid: 3
     name: C1
    atom3:
     segid: HET
     resid: 2
     name: O4
    atom4:
     segid: HET
     resid: 2
     name: C4
  psi:
    atom1:
     segid: HET
     resid: 3
     name: C1
    atom2:
     segid: HET
     resid: 2
     name: O4
    atom3:
     segid: HET
     resid: 2
     name: C4
    atom4:
     segid: HET
     resid: 2
     name: C5
  comment: pick visually using VMD using labels. Go to labels, dihedral to see the information about resname resid and atomname and then lookup the segname for ach atom.