Allow to add shapes as part of input molecules

[VGPReys]

Please describe the feature you'd like

It would be nice to be able to add shapes are one of the inputs in the haddock runner

Why is it relevant?

Benchmark of the protein-ligand-shape docking experiments

Additional context (if any)

Must make sure the input molecules are placed in a given order, maybe: receptor, ligand, shape

[rvhonorato]

could you please provide some input data @VGPReys ?

should this feature also be implemented for 2+ @amjjbonvin ?

[amjjbonvin]

We have shape support in both 2+ and 3

[VGPReys]

In the Haddock3 repo we have some examples: https://github.com/haddocking/haddock3/tree/main/examples/docking-protein-ligand-shape

• Shapes: https://github.com/haddocking/haddock3/blob/main/examples/docking-protein-ligand-shape/data/shape.pdb
• Restraints: https://github.com/haddocking/haddock3/blob/main/examples/docking-protein-ligand-shape/data/shape-restraints-from-shape-1.tbl
• Receptor: https://github.com/haddocking/haddock3/blob/main/examples/docking-protein-ligand-shape/data/3DV1-fit-prot.pdb
• Ligand: https://github.com/haddocking/haddock3/blob/main/examples/docking-protein-ligand-shape/data/ligand-ensemble.pdb
• Ligand parameters and topology: https://github.com/haddocking/haddock3/blob/main/examples/docking-protein-ligand-shape/data/ligand.param & https://github.com/haddocking/haddock3/blob/main/examples/docking-protein-ligand-shape/data/ligand.top

[rvhonorato]

We have shape support in both 2+ and 3

I know, should this feature also be implemented for 2+ @amjjbonvin ?