Victor Reys

icon company @haddocking icon location Utrecht icon location PhD in Structural Bio-Chemo-Informatics. Understanding life through modelling the interaction of biological and chemical entities.

Results 43 comments of Victor Reys

`[prodigyligand]` and `[prodigyprotein]` scoring modules

Nice, indeed will simplify the process

`[prodigyligand]` and `[prodigyprotein]` scoring modules

Having an issue with the installation procedure due to conflicts in the biopython versions, probably related to poetry.. Once this is solved, it should be functional !

`[prodigyligand]` and `[prodigyprotein]` scoring modules

Nice good catch ! I guess the `openmm` things are not desired here, must have tested things on the same branch for some reason

Attract init

What about creating a Docker/Singularity container instead with everything inside ? I am thinking here of a solution for the web app.

In offline mode replace inline plotlyjs with import

Thanks for catching this issue @sverhoeven The #1041 PR quite reduces the size of it by quite a lot! The capriscoring-test/analysis/7_caprieval_analysis directory is now only 4.2Mb!. ```bash 891B capri_clt.tsv 3.5M...

In offline mode replace inline plotlyjs with import

Closed by #1038

update `caprieval` to handle coarse-grained structures

> For the cgffversion parameter, I chose this option instead of opening and closing the pdb files in the caprieval module directly, which was the only other solution I could...

add development instructions

Also missing instructions for the softlink to CNS ? ```bash ln -s /path/to/cns-os-cpu.exe src/haddock/bin/cns ```

Add modules that could add/delete molecules within a workflow

Great idea. Could as well be part of the `getting rid of topoaa as first module` PR #921

Add modules that could add/delete molecules within a workflow

I guess should be discussed next Friday during the meeting.