SPRUCE 1.7.0

Minor internal improvements have been made.

Spruce TK 1.7.0

New Features

• The functions OEMakeDesignUnit and OEMakeBioDesignUnits will now use provided OEHeterogenMetadata in OEStructureMetadata as information for the splitting of a structure into a design unit, including such details as which parts should be considered cofactors.

Major Bug Fixes

• An issue has been fixed that caused charge and radii assignment to not happen, in paths where Spruce was also not allowed to protonate the structure.

• An issue has been fixed that caused radii to not be properly assigned to all atoms in the design unit.

Minor Bug Fixes

• An issue has been fixed which caused some mmCIF files to not be able to be prepared due to lack of missing metadata.

• An issue has been fixed where OEMutateResidues would crash if the structure contained the N-terminal capping group NME.