Spruce TK 0.9.1

New features

Note

Spruce TK now requires a specific license. For information on Spruce TK licensing, please contact sales@eyesopen.com.

• The OESecondaryStructureSuperposition class can now use ligand constraints initialized in the OESuperpositionOptions option class when handled by the following new methods:

  • OESuperpositionOptions.SetLigandConstraints

  • OESuperpositionOptions.HasLigandConstraints

  • OESuperpositionOptions.GetLigandConstraints

  • OESuperpositionOptions.ClearLigandConstraints

• 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.

API changes

• 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.

Minor bug fixes

• 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.