We are pleased to announce the release of PyRx 0.9.2. One of the main new feature implemented in PyRx 0.9.2 is an option to execute AutoDock 4 or Vina using remote execution mode as shown in the image below. This is a great feature for users who want to run docking on a remote cluster without using CPU cycles of their Desktops.

PyRx 0.9 and 0.9.1 users, please use PyRx > Help > Check for Updates…  menu to update to this version. The following are new features and bug fixes implemented in 0.9.2 release:

[r216] Resource/Workspace Folder is now at user.home + os.sep + ‘.PyRx_workspace’.
[r196] Enabled AutoDock remote execution mode thanks Autodock 4.2.3 web service running at http://nbcr-222.ucsd.edu/opal2.
[r194] Enabled Vina remote execution mode thanks Vina 1.1.2 web service running at http://nbcr-222.ucsd.edu/opal2.
[r191] Removed Radicals using SetSpinMultiplicity(0) in ConvertToOB. Otherwise sdf files created by PyRx had “M RAD…” line and we couldn’t read these sdf files back into PyRx. Thanks to Scott A Reiling for reporting this bug.
[r188] Set stereo=True on for Windows only. Otherwise it crashes on Linux.
[r187] Changed Macromolecule names to lower case to handle Windows’ case insensitive file systems.
[r185] Help -> About dialog now shows update date, if applicable.
[r183] Fixed an issue when opening Vina output files via File -> “Load Molecule” menu.
[r176] Added ‘–out’ option for Vina to save output files in the Macromolecules folder.
[r175] Fixed an issue with ligand_types for flexible residues.
[r174] When selecting a macromolecule, ignore “*_out.pdqt” files to insure proper selection.
[r173] Made navigation between different tabs in AutoDock Wizard more stable.

See also: PyRx 0.9.1 Release Announcement.