SPRUCE 1.9.0

Related Toolkit Information

The maximum cluster size for partial residues built using OEBuildSidechains can now be set in OESidechainBuilderOptions using SetMaxClusterSize.
The chemical component dictionary has been updated. However, if using mmCIF, the metadata will be used as primary information and the dictionary only engages if metadata is unavailable.

An issue has been fixed in the routine to reassign ambiguous water and metals from packing residues to the protein chain of interest. The issue caused HEME analogs and connected amino acids to be soaked into a given chain ID.
An issue has been fixed to allow OEHeterogenMetadata to inform the component splitter during design unit generation and preparation. This also fixes an issue where the splitter would not allow reclassification of a metal ion to an excipient.
An issue has been fixed that caused the option to collapse redundant alternate locations to improperly engage if there were multiple binding sites in a protein.
An issue has been fixed that caused the option to collapse redundant alternate locations to improperly engage for different ligands in the same binding site.
An issue has been fixed that caused OEMutateResidues to incorrectly leave the backbone nitrogen of a residue in a bad valence state when mutating from Proline.
An issue has been fixed in OEBuildSidechains with the shell mutation option turned on that would leave side chains clashing with water molecules. The water molecules are now removed if the option to allow for removal of clashing waters is set to True.