Spruce TK 1.6.0

New features

• The chemical components dictionary has been updated with latest structures from the wwPDB.

• A feature has been added to OEProtonateDesignUnit to detect acceptor–acceptor clashes, modify the protonation state of one of the moieties, and reoptimize the hydrogen bond network.

• The following preliminary API classes have been made permanent.

  • OECapBuilderOptions

  • OELoopBuilderOptions

  • OEPocket

  • OEPocketOptions

  • OESidechainBuilderOptions

  • OESpruceFilter

  • OESpruceFilterOptions

  • OEValidateDesignUnit

• The following preliminary API functions have been made permanent.

  • OEBuildLoops

  • OEBuildSingleLoop

  • OEFindPockets

  • OEMakeDesignUnitFromPocket

Major bug fixes

• A crash in OESpruceFilter has been fixed in relation to atoms that were cleaned up during the standardization process.

Minor bug fixes

• An issue has been fixed that ensures radii are assigned to all atoms in a design unit.

Documentation changes

• An example has been added showing how to convert FASTA files to structure metadata for structures missing the SEQRES information in the PDB metadata and MMCIF equivalent.