hydrogen_bondifier 0.0.2 → 0.0.3

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Files changed (30) hide show
  1. data/VERSION +1 -1
  2. data/bin/hydrogen_bondifier.rb +2 -2
  3. data/spec/pymol_spec.rb +0 -1
  4. metadata +33 -47
  5. data/.gitignore +0 -3
  6. data/History +0 -9
  7. data/Rakefile +0 -54
  8. data/lib/hydrogen_bondifier/utils.rb +0 -39
  9. data/lib/pymol.rb +0 -93
  10. data/lib/pymol/connections.rb +0 -55
  11. data/lib/pymol/hydrogen_bonds.rb +0 -157
  12. data/lib/pymol/orientation.rb +0 -23
  13. data/lib/pymol/surface.rb +0 -35
  14. data/reference/all_connections.py +0 -24
  15. data/reference/campbell_find_hb.py +0 -18
  16. data/reference/list_hbonds.py +0 -47
  17. data/reference/test_pymol.rb +0 -125
  18. data/spec/testfiles/1YQS.pdb +0 -6655
  19. data/spec/testfiles/1YQS_h_added.pdb +0 -7924
  20. data/spec/testfiles/2ERK_Hbond.out +0 -302
  21. data/spec/testfiles/2pERK2_HBOND.out +0 -303
  22. data/spec/testfiles/2pERK2_Hadded.pdb +0 -5767
  23. data/spec/testfiles/2pERK2_dis-surf.txt +0 -330
  24. data/spec/testfiles/little.pdb +0 -210
  25. data/validation/jtp_vs_insight_angles.png +0 -0
  26. data/validation/jtp_vs_insight_distances.png +0 -0
  27. data/validation/jtp_vs_insight_surface_distances.png +0 -0
  28. data/validation/jtp_vs_insight_surface_distances_aa_geometric.png +0 -0
  29. data/validation/jtp_vs_insight_surface_distances_center_of_grav.png +0 -0
  30. data/validation/jtp_vs_insight_surface_distances_closest_atom.png +0 -0
data/validation/jtp_vs_insight_angles.png DELETED
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