Address primary-ligand scoring bug - #22

Merged

amorehead merged 26 commits into

mainfrom

Mar 21, 2026

Commits on Mar 12, 2026

fix: Avoid potential side effects by breaking references to original molecule objects in select_primary_ligands_in_df
amorehead
committed
bddd10c
feat: Add Dockerfile for setting up PoseBench environment with dependencies
amorehead
committed
12ed4b5
fix: Remove unnecessary package 'libconeangle' from Conda dependencies in Dockerfile
amorehead
committed
a6bd448
fix: Update scipy version to 1.13.0 in posebench_environment.yaml
amorehead
committed
b41ed53
fix: Update lightning and related packages to latest versions in posebench_environment.yaml
amorehead
committed
2e08070

Commits on Mar 13, 2026

Commits on Mar 14, 2026

Commits on Mar 15, 2026

Commits on Mar 20, 2026

Commits on Mar 21, 2026

chore: clean up before opening PR
amorehead
committed
357b40b