When providing a site-residue to Spruce, the output title and output filenames of apo design units will now use that site residue in the name. Previously, the residue closest to the center of the binding site was used.
Spruce TK 1.5.1¶
If a site residue is provided to OEMakeDesignUnits, the output design unit title now includes the site residue in the title for apo structures. Previously, the residue in the title was the residue closest to the center of the binding site.
Standardization using Spruce Filter now checks for metal chelation before forming disulfide bridges.
Major bug fixes¶
An issue causing accumulation of generic data on the molecule components stored in the design unit object during prep has been fixed. This accumulation led to large memory consumption, slow preparation, and larger file size.