OEDocking v3.2 released
03 02 16 - Filed in: docking
OpenEye have announced the release of OEDocking v3.2. This is an upgrade that adds new features and fixes several bugs.
- POSIT is now integrated with the OEDocking suite. A POSIT license is still required to run POSIT.
- POSIT‘s clash detection algorithm has been enhanced. It now ignores clashes with the protein on a per atom basis if the crystallographic ligand makes these same clashes.
- OpenMPI version 1.6 is now supported on all platforms. The -mpinp and -mpihostfile 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 MAKEPOSERECEPTOR functionality. MAKEPOSERECEPTOR is no longer supported.
- PDB2RECEPTOR now supports the identification and selection of a desired ligand in a protein-ligand complex.
MAKERECEPTOR, PDB2RECEPTOR, APOPDB2RECEPTOR, DOCKINGREPORT, RECEPTORSETUP and RECEPTORTOOLBOX now all accept either a POSIT or FRED2 license.
Support for Mac OS X 10.9 and 10.10 was added.
- Mac OS X 10.6 and 10.7 are no longer supported.