SPRUCE 1.7.0¶
Minor internal improvements have been made.
Related Toolkit Information¶
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.