The program dock_report has been renamed to DockingReport.
The formatting of the DockingReport has been significantly improved.
Improved the geometry detection for hydrogen bond protein constraints. These constraints should now be tighter.
The output of DockingReport now includes
- Added a protein interaction fingerprint to the docking_report.
- Polar surface area (PSA)
Fix bug where clash detection between hydrogen bonding groups was occasionally to strict.