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 in 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¶

MakeReceptor, pdb2receptor, apopdb2receptor, docking_report, receptor_setup and receptor_toolbox now all accept either a posit or fred2 license.

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.

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.