OEDocking TK 1.2.2

New features

Major bug fixes

Minor bug fixes

  • Fixed an issue where secondary sp3 hydrogen bonding groups had slightly skewed geometry. In practice this causes the relevant HB angles to be about 15 degrees off, and the net effect on the score was minimal.

Documentation Changes

  • OECustomConstraints class was improperly referred to as OECustomConstraint, without the s, in the documentation.

  • OEPositMethod.UNKNOWN capitalization in the documentation was wrong in previous versions.

  • OEPositOptions class has been updated with new settings: - select the methods OEPosit will run - ignore nitrogen stereo centers when making internal conformations