OEDocking TK 1.2.2

New features

• OEPositMethod constants added to select which OEPosit to use at runtime.

• OEDocking::OEPositMethod::SHAPEFIT_EXHAUSTIVE search method added for better support of matching substructures of already posed ligands in binding sites. This has been accomplished by incorporating the Subrocs algorithm for initial starting points.

• OEPositOptions::SetIgnoreNitrogenStereo added to allow OEPosit to ignore nitrogen stereo centers in conformer enumeration.

• OEPosit now annotates clashed molecules.

Major bug fixes

• OEPosit now retains SD data of the input molecule.

• Debugging information removed from OEPosit docked molecules.

• OEGetEstimatedPositProbability is more robust with molecules missing explicit hydrogens.

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