Spruce TK 1.4.0

Fall 2021

New features

Major bug fixes

  • An issue causing capping a non-standard residue to fail has been fixed.

  • An issue causing covalent ligands to have their covalent bond broken when there were alternate locations in the structure, has been fixed.

  • An issue causing side-chains to either not be built or being built in non-optimal configurations has been fixed.

  • An issue with pockets identifying liganded sites in OEMakeDesignUnitFromPocket not generating a proper design unit with a ligand bound in the identified site has been fixed.

Minor bug fixes

  • An issue causing the warning message ‘Truncated cap due to clash’ to appear when OECapBuilderOptions::SetAllowTruncate is False has been fixed.

  • An issue caused by Heuristic score offset beeing added before comparing to original structure therefore unable to pick the more energy favorable conformation has been fixed.

  • An issue causing the gap finding code to mis-identify gaps in the protein structure due to residues with missing backbone atoms has been fixed. The function now removes these residues prior to gap detection inside OEBuildLoops.

  • An issue caused by malformed PDB Header data, specifically with regards to REMARK 300 sections, has been fixed.