Spruce TK 0.9.1¶

New features¶

Note

Spruce TK now requires a specific license. For information on Spruce TK licensing, please visit https://www.eyesopen.com/contact.

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 OESStructural Superposition Transform and OESecondaryStructureSuperposition Transform methods have been added to transform a molecule based on superpositioning.
New OESStructural Superposition 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.

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.

Superposition methods for using OETrans instead of raw double pointers for rotation matrices and translation vectors have been improved.
A bug that caused an issue with extracting biological assemblies if they had a blank REMARK line in the PDB file has been fixed.