- The hybrid and fred algorithms have been incorporated into posit, the appropriate method is determined by analyzing the ligand to pose against the input receptors.
- Multiprocessing has been enabled through the use of MPI, to speed calculations.
- posit now supports a list of receptors files or .lst file as input. This overcomes command-line limitations for the number of receptors that can be used simultaneously.
- Added a MEDIOCRE result rating for results between 33% and 50% probability.
- Command line parameters have been simplified and updated to be compatible with
the OEDocking Suite of tools. The following command-line options have been removed,
see the documentation for full details.
Minor Bug Fixes¶
- The default for the option -ignore_nitrogen_stereo has been changed to true to account for the nature of time-averaged crystallographic structures.