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Fix MSRC issues #37

Merged
20 commits merged into from
Oct 16, 2023
Merged

Fix MSRC issues #37

20 commits merged into from
Oct 16, 2023

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DomFijan
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@DomFijan DomFijan commented Oct 7, 2023 •
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This PR fixes a couple of MSRC issues

  1. Quick version of MSRC Only finds FCW. Now fixed
  2. HCW and WCW waters don't give out multiple hydrogens in results contain exact same hydrogen orientations which is wrong.
  3. OnlyO now usable without hydrogens

DomFijan and others added 20 commits October 5, 2023 23:22
@DomFijan
add an option to not plot polar contacts (hydrogen bonds)
44a0ba4
@DomFijan
add new pymol visualisation options to the main class
6c65f4d
@DomFijan
refactor visualisation
8d4f449
@DomFijan
fixes for new water creation logic
c3a3c0b
@DomFijan
fix pymol lunching issues with tests
c882db9
@DomFijan
fix quick MSRC
881236d
@DomFijan
Revert "fix quick MSRC"
4577410 
This reverts commit 881236d.
@DomFijan
Merge branch 'main' into update_visualisation
70600ab
@DomFijan
Merge branch 'main' into update_visualisation
9a29421
@DomFijan
Merge branch 'update_visualisation' of https://github.com/JecaTosovic…
bfeebf8 
…/ConservedWaterSearch into update_visualisation
@DomFijan
Merge branch 'main' into fix_MSRC_issues
d71a24f
@DomFijan
further refactor visualisation and add support for main HCW hydrogen
7b1e3ec
@DomFijan
add WCW capabilities for multiple hydrogens in single water
49cd8e1
@DomFijan
Merge branch 'update_visualisation' into fix_MSRC_issues
33c4e42
@DomFijan
onlyO mode can now be computed without hydrogens
bc39a4c
@DomFijan
fix MSRC
663a650
@DomFijan
fix HCW
fde4cb1
@DomFijan
improve cntr initialization
eb06ce7
@DomFijan
Merge branch 'update_visualisation' into fix_MSRC_issues
18d052b
@DomFijan
update docstring
6b3dee9
@JecaTosovic JecaTosovic closed this pull request by merging all changes into main in 3b633fd Oct 16, 2023
@DomFijan DomFijan deleted the fix_MSRC_issues branch May 11, 2024 03:32
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2 participants
@DomFijan @JecaTosovic