diff --git a/requirements.txt b/requirements.txt index be2ac96..b7eb598 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,9 +1,9 @@ # Cheminformatics -rdkit -prolif -datamol -hydride -biopython +rdkit +prolif # For working with protein-ligand interactions +datamol # For working with molecules +hydride # For adding hydrogens to molecules +biopython # For fixing broken PDBs # Data pandas==2.0.0 diff --git a/setup.py b/setup.py index 4a9194b..64923cd 100644 --- a/setup.py +++ b/setup.py @@ -6,8 +6,8 @@ setup( name="posecheck", - version="1.1", - description="A library for pose estimation benchmarks", + version="1.3", + description="A library for pose quality benchmarks", author="Charles Harris", author_email="cch57@cam.ac.uk", packages=find_packages(include=["posecheck",