i-VRESSE / haddock3-webapp

Web app which is front-end for bartender and wraps workflow builder with haddock3 catalog
Apache License 2.0
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Scenario ligand + scenario dna/rna #120

Closed sverhoeven closed 3 months ago

sverhoeven commented 3 months ago

Refs #29

0 0 0 0_3000_scenarios_protein-ligand (1)

This PR also

To test:

  1. Checkout this branch
  2. Spin up deployment
  3. login
  4. Goto http://0.0.0.0:3000/scenarios/protein-ligand
  5. as protein upload https://github.com/haddocking/haddock3/blob/main/examples/docking-protein-ligand/data/neuraminidase-2BAT.pdb
  6. as ligand upload https://github.com/haddocking/haddock3/blob/main/examples/docking-protein-ligand/data/oseltamivir_zwitterion.pdb
  7. Select residues on both sides
  8. Submit
  9. The form should be valid and the job should complete successfully.

Things to test

  1. PDB with multiple ligands, see how ligand selection is handled
  2. Without custom ligand param and top files
  3. Pages with valibot validation
  4. Zero selected residues
  5. Check that produced files makes sense, especially ambig files and resdic parameters
github-actions[bot] commented 3 months ago

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