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 theOESuperpositionOptions
option class when handled by the following new methods:New
OEExtractBioUnits
high-level functions have been added to extract biological assemblies, replacing theOEExtractBioUnitsFromRef
andOEExtractBioUnitsFromPDBRemarks
functions.The
OESecondaryStructureSuperposition
class now can be initialized with theOESuperpositionOptions
option class.The
OESuperpositionType
namespace now contains an entry for theSSE
superposition method. The default superpositioning method is nowOESuperpositionType.Global
.New
OEStructuralSuperposition.Transform
andOESecondaryStructureSuperposition.Transform
methods have been added to transform a molecule based on superpositioning.New
OEStructuralSuperposition.operator bool
andOESecondaryStructureSuperposition.operator bool
methods have been added to validate objects.
API changes¶
The constructor of the
OEStructuralSuperposition
class has been changed.The low-level
OEExtractBioUnitsFromRef
andOEExtractBioUnitsFromPDBRemarks
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.