OEDocking TK 3.5.0¶
As part of the integration of OEToolkits and OEApplications into a single release, the version number of OEDocking TK has been upgraded to 3.5.0 to make it consistent with that of the OEDocking applications suite.
- Two new methods, OEPositOptions::SetExcludeSelf and OEPositOptions::GetExcludeSelf, have been added to simplify cross-docking validation experiments with OEPosit.
- A new method, OEPosit::RankReceptors, has been added that can rank receptors when posing with multiple receptors.
- The method OEMakeReceptor has been overloaded to take an OEDesignUnit object as input.
Major bug fixes¶
- Memory management for OEPosit::Dock has been improved to handle up to 100 receptors when posing with multiple receptors.
Minor bug fixes¶
- The following methods now return bool instead of a void:
- OEPosit::Dock now fails gracefully when a single atom ligand is passed for posing.
- OEMakeBoxMolecule now sets the output molecule as 3D.