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@mgiulini mgiulini commented Mar 7, 2024

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Closes #818 by adding calc_accessibility to the restraints-related subcommands. Now the accessibility analysis can be run within haddock3 with

haddock3-restraints calc_accessibility file.pdb

using the --export_to_actpass option the exposed residues can be authomatically exported (as passive) to an .actpass file of this form, which can then be used to generate a tbl file with haddock3-restraints active_passive_to_ambig

@mgiulini mgiulini self-assigned this Mar 7, 2024
@mgiulini mgiulini added the enhancement Improving something in the codebase label Mar 8, 2024
@mgiulini mgiulini marked this pull request as ready for review March 8, 2024 10:50
@mgiulini mgiulini requested a review from VGPReys March 8, 2024 10:50
VGPReys added 3 commits March 11, 2024 14:06
- Lints
- Pre-fixed names for file.actpass
- Blank line before passive resiudes
- Some types
@mgiulini mgiulini merged commit 2591a38 into main Mar 15, 2024
@mgiulini mgiulini deleted the calc_accessibility branch March 15, 2024 13:23
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port calc-accessibility script into haddock3-restraints

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