RBFE Network Planning

Plan an OpenFE relative binding free energy network from a set of ligands.

Ligands

Any number of SDF files. Each molecule in each file becomes a node of the network.

  • No files yet.

0 ligands in total

Atom mapping

Mappings become the edges of the network; each one is scored, and the score is the edge weight.

Network planner

The demo backend returns the planned network for the ten TYK2 ligands that ship with the OpenFE cookbook, whatever is uploaded and whichever planner is chosen. The submit, upload and poll traffic is real.

No SMILES for any ligand, which every backend requires.
Submit→Upload→Poll→Done
Run the workflow to see outputs here.