Marco Giulini
Marco Giulini
**Describe the bug** pdb_selaltloc removes residues in which all atoms show alternate locations **To Reproduce** ``` grep -rn pdb4xoj.pdb -e "SER A 85" pdb_selaltloc pdb4xoj.pdb > pdb4xoj-occ.pdb grep -rn pdb4xoj-occ.pdb...
the contacts retrieved from `get_intermolecular_contacts` seem to differ from those retrieved using mdanalysis + scipy for pdb file 7so9: [7so9_target.pdb.zip](https://github.com/haddocking/fcc/files/10040456/7so9_target.pdb.zip) [contacts_mda_7so9_target.txt](https://github.com/haddocking/fcc/files/10040443/contacts_mda_7so9_target.txt) It seems that the mda list contains [('A', 84,...
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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...
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.** some scaling experiments on supercomputers allowed us to spot some execution bottlenecks at the postprocessing level. In this case, when...
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...
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...
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