OEDocking TK 1.1.4

New features

  • Hydrogen bond protein constraints now have improved recognition of appropriate hydrogen bond geometry. This should result in few false positives (i.e., there should be few docked poses that make poor hydrogen bond interactions with the hydrogen bond constraint atom on the protein).

Minor bug fixes

  • Fixed a minor bug where the OEDock object could use more memory than needed.
  • Fixed a potential out of memory error when calling OEMakeReceptor on a very large protein.