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Pull requests: haddocking/haddock3

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Pull requests list

Flexseg onthefly nfle
#975 opened Aug 14, 2024 by VGPReys Loading…
12 tasks
@VGPReys
1
ordering by size in clustrmsd enhancement Enhancing an existing feature of adding a new one m|clustrmsd
#974 opened Aug 13, 2024 by mgiulini • Draft
7 of 12 tasks
1
@mgiulini
3
Enhance flexible definition in config files / defaults.yaml CNS Improvements in the CNS engine enhancement Enhancing an existing feature of adding a new one m|emref emref module m|flexref flexref module m|mdref mdref module
#969 opened Aug 7, 2024 by amjjbonvin Loading…
4 of 12 tasks
1
@amjjbonvin @rvhonorato
7
added integration tests for scoring modules enhancement Enhancing an existing feature of adding a new one m|emscoring Related to emscoring module m|mdscoring mdscoring module
#968 opened Aug 6, 2024 by mgiulini Loading…
4 of 12 tasks
1
@mgiulini
23
Add logic to check for incompatible parameters execution Related to execution modes, such as GRID, HPC, local, etc. yaml default parameters Anything related to the YAML configuration files for default parameters
#935 opened Jul 11, 2024 by rvhonorato Loading…
8 of 12 tasks
1
@rvhonorato @VGPReys
9
Ilrmsd onechain clarified enhancement Enhancing an existing feature of adding a new one m|ilrmsdmatrix interface-ligand RMSD matrix calculation module
#922 opened Jul 3, 2024 by mgiulini Loading…
12 tasks
2
@mgiulini
6
Refactor workflow initialization to remove hard dependency on topoaa enhancement Enhancing an existing feature of adding a new one workflow All the general parts of HADDOCK3 not related to any module in particular
#921 opened Jul 3, 2024 by VGPReys Loading…
7 of 12 tasks
1
@VGPReys
38
adding test to checks for duplicated parameters in defaults.yaml bug Something isn't working enhancement Enhancing an existing feature of adding a new one
#913 opened Jun 26, 2024 by VGPReys Loading…
14 of 17 tasks
1
@VGPReys
19
Voroscoring feature New feature request
#867 opened Apr 18, 2024 by VGPReys • Draft
@VGPReys
sasascore module community contributions from people outside the haddock team enhancement Enhancing an existing feature of adding a new one m|accscoring related to accessibility (a posteriori) scoring
#862 opened Apr 16, 2024 by mgiulini Loading…
9 of 12 tasks
1
@mgiulini
38
z-surface restraints scripts community contributions from people outside the haddock team feature New feature request
#839 opened Mar 27, 2024 by VGPReys Loading…
12 of 16 tasks
1
@VGPReys
25
Add SAXS scoring module feature New feature request m|saxsscore
#551 opened Sep 9, 2022 by cvnoort • Draft
8 of 12 tasks
@cvnoort
3
Add OpenMM module feature New feature request m|openmm Module to work with OpenMM
#482 opened Jun 20, 2022 by joaomcteixeira Loading…
@joaomcteixeira @mgiulini @VGPReys
46
ProTip! Updated in the last three days: updated:>2024-08-15.