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Issues list

set ligand_chains to an empty list enhancement Enhancing an existing feature of adding a new one m|caprieval Improvements in caprieval module m|ilrmsdmatrix interface-ligand RMSD matrix calculation module
#973 opened Aug 13, 2024 by mgiulini
1
@mgiulini
Don't split tasks in the modules enhancement Enhancing an existing feature of adding a new one execution Related to execution modes, such as GRID, HPC, local, etc.
#970 opened Aug 8, 2024 by rvhonorato
@rvhonorato
add 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
#967 opened Aug 6, 2024 by mgiulini
1
@mgiulini
Remove benchmark CLI enhancement Enhancing an existing feature of adding a new one
#960 opened Aug 1, 2024 by rvhonorato
@rvhonorato
Remove restraints CLIs enhancement Enhancing an existing feature of adding a new one
#959 opened Aug 1, 2024 by rvhonorato
@rvhonorato
change cluster IDs to reflect cluster sizes in clustrmsd enhancement Enhancing an existing feature of adding a new one m|clustrmsd
#955 opened Jul 26, 2024 by mgiulini
1
@mgiulini
Add tests for execution modes CI / repository Continuous integration or repository organization execution Related to execution modes, such as GRID, HPC, local, etc.
#941 opened Jul 17, 2024 by rvhonorato
Less I/O incompatible with batch mode enhancement Enhancing an existing feature of adding a new one execution Related to execution modes, such as GRID, HPC, local, etc.
#934 opened Jul 11, 2024 by amjjbonvin
1
@rvhonorato
haddock3 workflow without starting with topoaa execution Related to execution modes, such as GRID, HPC, local, etc.
#932 opened Jul 10, 2024 by VGPReys
1
@VGPReys
Add optimization pipeline/tools execution Related to execution modes, such as GRID, HPC, local, etc.
#925 opened Jul 9, 2024 by rvhonorato
@rvhonorato
clarify error message in ilrmsdmatrix when single chain structures are provided enhancement Enhancing an existing feature of adding a new one m|ilrmsdmatrix interface-ligand RMSD matrix calculation module
#920 opened Jul 3, 2024 by mgiulini
1
@mgiulini
Flexible segments definition 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 m|mdscoring mdscoring module
#919 opened Jul 2, 2024 by AnnaKravchenko
1
@amjjbonvin
4
Issue with expertize level for ligand parameters and topology
#914 opened Jun 28, 2024 by VGPReys
Validate YAML schema and format in parameter files enhancement Enhancing an existing feature of adding a new one yaml default parameters Anything related to the YAML configuration files for default parameters
#911 opened Jun 26, 2024 by rvhonorato
1
@VGPReys
Improve landing page README documentation Improve docs
#886 opened May 13, 2024 by VGPReys
accessibility based scoring 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
#861 opened Apr 16, 2024 by mgiulini
1
@mgiulini
Documentation for nested parameters has incorrect expertise level
#835 opened Mar 22, 2024 by sverhoeven
1
Add an openMM module enhancement Enhancing an existing feature of adding a new one feature New feature request m|openmm Module to work with OpenMM
#776 opened Jan 5, 2024 by VGPReys
@VGPReys
Waiting time in liphpc should be limited execution Related to execution modes, such as GRID, HPC, local, etc.
#765 opened Dec 21, 2023 by amjjbonvin
@amjjbonvin
Add version number in the log file enhancement Enhancing an existing feature of adding a new one
#679 opened Aug 10, 2023 by amjjbonvin
1
@VGPReys
5
Presenting cluster information in tables and plots analysis/postprocessing related to the analysis/postprocessing of a haddock3 run bug Something isn't working community contributions from people outside the haddock team
#655 opened Jun 2, 2023 by SarahAlidoost
@mgiulini
4
develop a deeprank analysis module feature New feature request m|deeprank deeprank module
#569 opened Nov 10, 2022 by mgiulini
@mgiulini @ntxxt
1
Add a saxsscore module. feature New feature request m|saxsscore
#433 opened May 16, 2022 by rvhonorato
@cvnoort
3
title/descriptions for expandable parameters feature New feature request yaml default parameters Anything related to the YAML configuration files for default parameters
#370 opened Apr 4, 2022 by sverhoeven
2
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