SPRUCE 1.0.0ΒΆ

Nov 2019

This version of SPRUCE has been built using OEToolkits 2019.Oct.

This is first release of the SPRUCE application suite. SPRUCE takes experimental biomolecular structure data in either PDB or mmCIF formats, and prepares the structures for use with downstream modeling applications. The SPRUCE application suite consists of the following applications and utilities:

  • SPRUCE prepares biomolecular structure files (PDB, mmCIF, OEB, etc.) for downstream modeling applications such as docking a ligand with FRED or HYBRID, predicting poses with POSIT, or for running SZMAP to analyze active-site hydration thermodynamics.

  • Superposition structurally superposes a given biomolecular structure onto a reference structure.

  • EnumSites enumerates biounit OEDesignUnit (OEDU) files, and creates individual OEDU files for every active site discovered.

  • GetStructure downloads PDB, mmCIF, and MTZ files if available for a given PDB code. The downloads are from the RCSB website.