Spruce TK 1.5.0

New features

• The new OESpruceFilter class has been added to provide checks and corrections on input to Spruce. For input it can take an OEMolBase, OEStructureMetadata, or an options class, OESpruceFilterOptions, that holds the options to turn on each of the fixing options.

• The new OEValidateDesignUnit class has been added for validation of Spruce produced design units. For input it can take an OEDesignUnit or OEStructureMetadata.

Major bug fixes

• A bug that caused memory leaks in OEBio TK has been fixed.

Minor bug fixes

• An issue was fixed in OEBuildLoops to allow better sequence alignment for peptides.

• An issue was fixed in OEBuildLoops where free amino acids, as co-factors or ligands, were incorrectly included in sequence alignments and causing mismatched alignments to the SEQRES.

• An issue was fixed in OEExtractBioUnits to be able to lower the minimum sequence alignment score threshold.