Spruce TK 0.9.1¶
Spruce TK now requires a specific license. For information on Spruce TK licensing, please contact firstname.lastname@example.org.
- The OESecondaryStructureSuperposition class can now use ligand constraints initialized in the OESuperpositionOptions option class when handled by the following new methods:
- New OEExtractBioUnits high-level functions have been added to extract biological assemblies, replacing the OEExtractBioUnitsFromRef and OEExtractBioUnitsFromPDBRemarks functions.
- The OESecondaryStructureSuperposition class now can be initialized with the OESuperpositionOptions option class.
- The OESuperpositionType namespace now contains an entry for the SSE superposition method. The default superpositioning method is now OESuperpositionType::Global.
- New OEStructuralSuperposition::Transform and OESecondaryStructureSuperposition::Transform methods have been added to transform a molecule based on superpositioning.
- New OEStructuralSuperposition::operator bool and OESecondaryStructureSuperposition::operator bool methods have been added to validate objects.
- The constructor of the OEStructuralSuperposition class has been changed.
- The low-level OEExtractBioUnitsFromRef and OEExtractBioUnitsFromPDBRemarks functions have been removed.
Major bug fixes¶
- A bug that caused an issue with extracting biological assemblies has been fixed in the low-level biological assembly factory class.
- Biological assembly extraction for large proteins has been improved for memory and CPU usage.