Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Ligands not part of a thermodynamic cycle on perturbation mapping #53

Open
David-Araripe opened this issue Apr 24, 2024 · 0 comments
Open

Comments

@David-Araripe
Copy link

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?

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant