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While working with Lomap I noticed that some of the ligands in the perturbation mapping weren't part of a thermodynamic cycle, with only one edge connecting them to the rest of the network. I tried using the radial parameter but still observed the same.
Is there a way to force this behavior so that all ligands are part of a thermodynamic cycle?
I also noticed a slight misalignment between some of my ligands (3D coordinates). Could that play a role in the scoring from Lomap since they're obtained from gufe?
The text was updated successfully, but these errors were encountered:
While working with Lomap I noticed that some of the ligands in the perturbation mapping weren't part of a thermodynamic cycle, with only one edge connecting them to the rest of the network. I tried using the
radial
parameter but still observed the same.Is there a way to force this behavior so that all ligands are part of a thermodynamic cycle?
I also noticed a slight misalignment between some of my ligands (3D coordinates). Could that play a role in the scoring from Lomap since they're obtained from
gufe
?The text was updated successfully, but these errors were encountered: