haddock3
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haddocking
Official repo of the modular BioExcel version of HADDOCK
**Is your feature request related to a problem? Please describe.** In HPC mode (and also local mode with libparallel) the waiting time between checks of the completion of model is...
It would be good to print out in the log file at the start the version number of the used haddock3 installation Will help in supporting users.
The idea would be to develop a deeprank cnn/gnn scoring module inside haddock3. It will be part of the analysis modules, as typically scoring modules are those that modify the...
haddock3-analyse should now have an adequate, detailed documentation
You are about to submit a new Pull Request. Before continuing make sure you read the [contributing guidelines](CONTRIBUTING.md) and you comply with the following criteria: - [x] You have stick...
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...
The dataframes used for creating tables, scatter and box plots have three columns `cluster-id`, `cluster-ranking` and `capri_rank`. Here are two examples where there are `Unclustered` and `Other` groups in the...
**Is your feature request related to a problem? Please describe.** Expandable parameters (aka parameters in defaults.yaml files with `_1` in their name) in the [workflow builder](https://github.com/i-VRESSE/workflow-builder) app are rendered as...
With it we can score chi2, Rg, or Dmax, and combine it with the haddock-score.
related to #515. The idea is to create a module that optimizes an interface (provided in input) by properly minimizing the haddock score of the complex. The first, preliminary step...
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Official repo of the modular BioExcel version of HADDOCK