OEDocking 3.0.1

September 2012

Changes

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.

New Features

The output of DockingReport now includes

  • Added a protein interaction fingerprint to the docking_report.
  • XLogP
  • Polar surface area (PSA)

Bug Fixes

Fix bug where clash detection between hydrogen bonding groups was occasionally to strict.