Spruce TK 0.9.2

  • The product name in the license file for Spruce TK has been changed from spruce to sprucetk. This change does not impact the validity of current licenses, which will continue to work with this new version of the toolkit. For more information on Spruce TK licensing, please contact sales@eyesopen.com.
  • Spruce TK is still preliminary.

New features

  • A new predicate, OEIsModeledAtom, has been added that identifies atoms built by the Spruce TK functions.
  • A new function, OEBuildSidechains, has been added to build partial or missing sidechains of standard amino acid residues in a protein.
  • A new method, OECapCTermini, has been added to cap the C-termini of a protein.
  • A new method, OECapNTermini, has been added to cap the N-termini of a protein.
  • A new method, OECapTermini, has been added to cap both the N- and C-termini of a protein.
  • A new method, OEGetPartialResidues, has been added to return a list of partial residues in a protein.
  • A new method, OEMutateResidue, has been added to mutate a single residue in a protein.

Major bug fixes

Minor bug fixes

  • OEExtractBioUnits has been updated to better handle atoms placed on a symmetry axis.
  • OEExtractBioUnits now more reliably assigns components to a biological unit (BU) even when they are far away.