Published November 27, 2023 | Version v1
Dataset Open

PoseCheck data

Creators

  • 1. ROR icon University of Cambridge

Description

File contents

  • `docking_data.pt`
    • Outputs from docking experiments, including poses and affinities for generated (called 'score_only' after the command used), minimized and redocked molecules.
  • `interactions/`
    • Interaction dataframes from the ProLIF calculations
  • `clashes/`
    • Steric clashes of generated molecules.
  • `strain/`
    • Results from the strain energy calulations, including number of rotatable bonds to filter as done in the paper.

Files

posecheck_data.zip

Files (168.6 MB)

Name Size Download all
md5:07a2c78787bbeae9c3216f8b7e483a85
168.6 MB Preview Download