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.

Sign up for GitHub

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

Jump to bottom

Alignment is not working properly #43

Closed
axsk opened this issue Jan 15, 2025 · 1 comment
Closed

Alignment is not working properly #43

axsk opened this issue Jan 15, 2025 · 1 comment

Comments

@axsk
Copy link
Owner

axsk commented Jan 15, 2025

align(x,y) aligns to a non-centered y, which leads to suboptimal alignment.

kabsch_rmsd is also misleading, as it is rotating only as well. this should be replaced by a aligned_rmsd which takes care of rotation and shift.
@axsk axsk closed this as completed in b00dae4 Jan 15, 2025
@axsk
Copy link
Owner Author

axsk commented Jan 15, 2025

Note the the pairwise_kabsch_dists are not centering either 99408dc
This has to be corrected!

@axsk axsk reopened this Jan 15, 2025
@axsk axsk closed this as completed in 6d48024 Jan 16, 2025
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@axsk