-
Notifications
You must be signed in to change notification settings - Fork 30
Issues: haddocking/haddock3
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Author
Label
Projects
Milestones
Assignee
Sort
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
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
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
Remove benchmark CLI
enhancement
Enhancing an existing feature of adding a new one
#960
opened Aug 1, 2024 by
rvhonorato
Remove restraints CLIs
enhancement
Enhancing an existing feature of adding a new one
#959
opened Aug 1, 2024 by
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
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
haddock3 workflow without starting with Related to execution modes, such as GRID, HPC, local, etc.
topoaa
execution
#932
opened Jul 10, 2024 by
VGPReys
Add optimization pipeline/tools
execution
Related to execution modes, such as GRID, HPC, local, etc.
#925
opened Jul 9, 2024 by
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
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
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
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
Documentation for nested parameters has incorrect expertise level
#835
opened Mar 22, 2024 by
sverhoeven
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
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
Add version number in the log file
enhancement
Enhancing an existing feature of adding a new one
#679
opened Aug 10, 2023 by
amjjbonvin
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
develop a deeprank analysis module
feature
New feature request
m|deeprank
deeprank module
#569
opened Nov 10, 2022 by
mgiulini
Add a New feature request
m|saxsscore
saxsscore
module.
feature
#433
opened May 16, 2022 by
rvhonorato
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
ProTip!
Mix and match filters to narrow down what you’re looking for.