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Randomisation of starting orientations at flexref #729

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merged 3 commits into from
Oct 20, 2023
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@amjjbonvin amjjbonvin commented Oct 20, 2023

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Add option to randomise starting orientations at the flexref stage to allow for docking during flexible refinement.
An example is provided for protein-glycans

Implementation for issue #722

@amjjbonvin amjjbonvin added feature New feature request CNS Improvements in the CNS engine m|flexref flexref module labels Oct 20, 2023
@amjjbonvin amjjbonvin self-assigned this Oct 20, 2023
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codecov bot commented Oct 20, 2023

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (8e2dff1) 75.48% compared to head (6f2c916) 75.48%.

Additional details and impacted files
@@           Coverage Diff           @@
##             main     #729   +/-   ##
=======================================
  Coverage   75.48%   75.48%           
=======================================
  Files         115      115           
  Lines        8204     8204           
=======================================
  Hits         6193     6193           
  Misses       2011     2011           

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@rvhonorato rvhonorato linked an issue Oct 20, 2023 that may be closed by this pull request
@amjjbonvin amjjbonvin merged commit 71f8921 into main Oct 20, 2023
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@amjjbonvin amjjbonvin deleted the randorient branch October 20, 2023 07:24
@mgiulini
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isn't it missing the example with the glycans?

@amjjbonvin
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Indeed - forgot to add those files. Fixed now

@rvhonorato rvhonorato changed the title Randomisation of starting orientations at flexref - issue #722 Randomisation of starting orientations at flexref Oct 24, 2023
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CNS Improvements in the CNS engine feature New feature request m|flexref flexref module
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Add option for randomising initial structures in the flexref module
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