OEDocking TK 1.1.0¶

The behavior of OEDockMethod::Hybrid from version 1.0 has been changed. OEDockMethod::Hybrid is now an alias for the most up to date docking method, currently OEDockMethod::Hybrid2. OEDockMethod::Hybrid1 now provides the same functionality that OEDockMethod::Hybrid did in version 1.0 of OEDocking TK.

New Features¶

OEDocking TK is now thread safe. For details on thread safety see the “Thread Safety” section of the OEChem toolkit.
Chemgauss4 scoring function, available both as a docking method (OEDockMethod::Chemgauss4) and scoring method (OEScoreType::Chemgauss4).
Hybrid 2 docking method (OEDockMethod::Hybrid2), that uses Chemgauss4 for the structure based portion of the docking.
OEHybrid class for doing hybrid docking added for convenience. OEHybrid is identical to OEDock, except that the default method is OEDockMethod::Hybrid rather than OEDockMethod::Chemgauss.
Scoring function setup information from OEDock, OEHybrid and OEScore objects can now be saved on receptor files, decreasing the setup time for future runs.
Fixed a bug where OEB handlers were not setup correctly sometimes due to link ordering problems.

Fixed bug generating negative image grids, that caused the negative image to extend further from the protein and penetrate less deeply into pockets than was intended.
Fixed a bug in the local optimization (done during docking or with a call to OEScore::SystematicSolidBodyOptimize) that caused the local rotations to be less evenly spaced than they could be. This bug also affected the optimization done by the OEDock class.