Skip to content

average ligand occupancy and B-factor over heavy atoms only - #134

Merged
Ninjani merged 1 commit into
plinder-org:docs/public-api-guidesfrom
PeterSkrinjar:fix/heavy-atom-occupancy
Oct 14, 2026
Merged

Ninjani merged 1 commit into
plinder-org:docs/public-api-guidesfrom
PeterSkrinjar:fix/heavy-atom-occupancy

Conversation

@PeterSkrinjar

Copy link
Copy Markdown

change: occupancy and B-factor exclude H/D atoms
hydrogens deposited at occupancy 0 pull the mean down for cases such as:

  • 29ai__1__1.F: occupancy before 0.554 -> 1 after the fix
  • 9q22__1__1.D: occupancy before 0.542 -> 1 after the fix

@OleinikovasV OleinikovasV left a comment

Copy link
Copy Markdown
Member

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

LGTM

@Ninjani
Ninjani merged commit 60a799b into plinder-org:docs/public-api-guides Oct 14, 2026
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

Successfully merging this pull request may close these issues.

3 participants