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Export .pml script to visualize restraints in pymol #47

Merged
merged 8 commits into from
Feb 18, 2025
Merged

Export .pml script to visualize restraints in pymol #47

merged 8 commits into from
Feb 18, 2025

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rvhonorato
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@rvhonorato rvhonorato commented Feb 18, 2025

This PR adds an optional argument --pml <output_f> to the tbl, ti, unambig-ti and restraint subcommands.

When this optinal argument is defined the restraints will also be outputted as a PyMOL script file (.pml) which can then be loaded together with the input for a convenient visualization of the restraints:

example:

cd example/
haddock-restraints tbl restraints.json --pml visualization.pml > ambig.tbl
# and then
pymol 2oob.pdb visualization.pml

image

or the true-interface with the ti subcommand:

image

Imporant to note is that this will only take CA as anchor atoms - i'll work on a better logic in a different PR - but this one should work for protein-related things

@rvhonorato rvhonorato self-assigned this Feb 18, 2025
@rvhonorato rvhonorato added the enhancement New feature or request label Feb 18, 2025
@rvhonorato rvhonorato marked this pull request as ready for review February 18, 2025 16:36
@rvhonorato rvhonorato merged commit aecb793 into main Feb 18, 2025
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@rvhonorato rvhonorato deleted the pml branch February 18, 2025 17:00
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