SZMAP 1.5.0

Nov 2019

  • This version of SZMAP has been built using OEToolkits 2019.Oct. The previous version was built using OEToolkits 2019.Apr.

New features

  • A New utility application, Spruce4Szmap, has been added to properly prepare a structure for use in SZMAP or GamePlan. Spruce4Szmap replaces the three previous utility applications, Pch, MKHetDict, and FixDupAtomNames. With Spruce4Szmap, using external program reduce as part of structure preparation workflow is no longer necessary.
  • The -protein parameter for both SZMAP or GamePlan now accepts an OEDU files, representing design units generated from SPRUCE.

Minor bug fixes

  • SZMAP now generates an output box file if -lig_box or -apo_box is set. In addition, it performs the same calculations regardless of whether a box (Std, Apo or Lig) is output or not.
  • SZMAP now gives a fatal error if no ligand is specified and -stbl is set to true.
  • SZMAP now exits cleanly when an empty ligand or protein file is used as input in MPI mode.
  • SZMAP now attaches szmap-meta-data to protein in an at_coords calculation.
  • SZMAP now only performs apo grid calc when -apo_grids is set to true.
  • SzmapReport no longer generates multiple images of stable waters.