Spruce TK 1.5.2¶

New features¶

OESpruceFilterOptions has an option to automatically assign chain IDs (default is true) when they are missing either completely or partially in the structure for a structure processed by OESpruceFilter.
The built-in heterogen database has been updated with the latest structures from the ligand-expo at the RCSB.

An issue where tautomers passed using metadata were not respected has been fixed.
An issue has been fixed where, in a small fraction of cases, an OXT atom was not correctly built out when needed at the protein C-terminals.
An issue has been fixed where the option to fix the state of backbone atoms and bonds in OESpruceFilterOptions was sometimes not respected in OESpruceFilter, which led to issues such as OXT atoms being built even if the option was disabled.

An issue was fixed in filter options to not accept the disallowed residue names UNL and UNK. Instead, they are renamed to LIG, which is a change filter that applies in the structure upon standardization.
An issue where the maximum number of atoms in the biological unit was not being respected has been fixed.