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Closes #834 by adding a new subcommand z-surface-restraints to the haddock3-restraints CLI.
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 beads.pdb file containing the coordinates of the shape beads
a restraints.tbl file containing specific restraints to each plans.
A series of examples are also provided, in examples/docking-protein-surface
You are about to submit a new Pull Request. Before continuing make sure you read the contributing guidelines and that you comply with the following criteria:
tox
tests pass. Runtox
command inside the repository folder-test.cfg
examples execute without errors. Insideexamples/
runpython run_tests.py -b
Closes #834 by adding a new subcommand
z-surface-restraints
to the haddock3-restraints CLI.Selected residues sets (in the above example
1,2,3
and7,8,9
), 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:beads.pdb
file containing the coordinates of the shape beadsrestraints.tbl
file containing specific restraints to each plans.A series of examples are also provided, in
examples/docking-protein-surface
TODO LIST