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view test-data/test.yml @ 8:4510baed86ee draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 45fe75a3a8ca80f799c85e194429c4c7f38bb5f6"
author chemteam
date Wed, 28 Oct 2020 21:38:09 +0000
parents 1a220575ad7a
children
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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.