haddock3
haddock3 copied to clipboard
haddocking
Official repo of the modular BioExcel version of HADDOCK
Develop an accessibility-based scoring module that allows to do a posteriori filtering of docking models based on the accessibility of some input residues **Describe the solution you'd like** the user...
**Is your feature request related to a problem? Please describe.** It is unfortunate that the current implementation of `haddock3-re clustfcc` is not allowing to generate a plot of the matrix....
**Is your feature request related to a problem? Please describe.** some scaling experiments on supercomputers allowed us to spot some execution bottlenecks at the postprocessing level. In this case, when...
Would be nice to have: - a dedicated tool the generate shape beads in a Z surface - corresponding restraints to make a protein sit flat
You are about to submit a new Pull Request. Before continuing make sure you read the [contributing guidelines](CONTRIBUTING.md) and that you comply with the following criteria: - [ ] You...
**Describe the bug** On https://www.bonvinlab.org/haddock3/modules/topology/haddock.modules.topology.topoaa.html#mol1-hisd-1 the `mol1.hisd_1` parameter has explevel of expert while it is shown in the easy section. **To Reproduce** Steps to reproduce the behavior, if relevant, provide...
scoring modules can add modifications to the models to be scored. When using multiple scoring modules, users may want to apply the scoring to the input/refined models and not to...
**Is your feature request related to a problem? Please describe.** In case of large assemblies it would be useful to be able to score the various interfaces separately. Currently we...
It would be nice to have the possibility of using openMM within haddock3 directly, for model refinements or conformation sampling.
The code presented in this commit was entirely done by **Ivar de Leeuw** during his Master course: Major Research Project (GSLS), academic year 2021-2022. I am pushing the code after...
Metadata
Owner
Metadata
Official repo of the modular BioExcel version of HADDOCK