The migration to compounds/microstates/transformations may not have properly propagated to the ligands.{csv,sdf,pdf} (and corresponding proteins.pdb) on the front page. The current reported free energies appear to be positive, which is unfavorable.
We should update this to be sure the top ligands are listed in order from best to worst, where we select a microstate and snapshot with the appropriate equilibrium probability.
The migration to compounds/microstates/transformations may not have properly propagated to the
ligands.{csv,sdf,pdf}(and correspondingproteins.pdb) on the front page. The current reported free energies appear to be positive, which is unfavorable.We should update this to be sure the top ligands are listed in order from best to worst, where we select a microstate and snapshot with the appropriate equilibrium probability.