OEDocking 3.2.0

December 2015

Major Features

  • posit is now part of the OEDocking suite (a posit license is still required to run posit).
  • Improved posit‘s clash detection. posit now ignores on a per atom basis clashes with the protein that the crystallographic ligand also makes.
  • OpenMPI version 1.6 is now supported on all platforms. The -mpi_np and -mpi_hostfile flags are now used to run fred, hybrid and posit and MPI mode. These new flags replace the oempirun script.
  • pdb2receptor now incorporates all of make_pose_receptor‘s functionality. make_pose_receptor has now been retired.
  • pdb2receptor now supports the identification and selection of a desired ligand in a protein-ligand complex.

Minor Features

Major Bug Fixes

  • MakeReceptor no longer routinely crashed under a Japanese version of Windows.
  • Fixed a bug where pdf’s generated by docking_report causes an error under Windows versions of Acrobat.

Minor Bug Fixes

  • Fixed an off by one error in hybrid‘s progress reporting of how many molecules have been docked.
  • Fixed a bug where fred, hybrid or posit could crash if given a protein structure with non-sensical atom states.