haddocking / haddock3

Official repo of the modular BioExcel version of HADDOCK
https://www.bonvinlab.org/haddock3
Apache License 2.0
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z-surface restraints scripts #839

Open VGPReys opened 3 months ago

VGPReys commented 3 months ago

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Closes #834 by adding a new subcommand z-surface-restraints to the haddock3-restraints CLI.

haddock3-restraints z-surface-restraints
  --pdb my_structure.pdb
  --residues 1,2,3 7,8,9
  --spacing 20
  --x-size 200
  --y-size 200
  --z-padding 5
  --output my_Zrestraints

Selected residues sets (in the above example 1,2,3 and 7,8,9), will define two plans with x-dim --x-size and y-dim --y-size placing beads every --spacing angstroms. Also, corresponding restraints are generated, resulting in the generation of both:

A series of examples are also provided, in examples/docking-protein-surface

TODO LIST

VGPReys commented 2 weeks ago

Modifications/suggestions have been addressed. Also discussed a little bit with @amjjbonvin for some restraints related things.