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PyRx 0.9.3 Release Announcement PDF Print
Written by Sarkis Dallakian   

We are pleased to announce the release of PyRx 0.9.3. This version includes minor fixes as well as all the features/fixes listed below:

  • Implemented Inverse Virtual Screening for AutoDock and Vina. What this mean is that users can now select multiple Macromolecules as well as multiple Ligands and PyRx would run the docking of one or more Ligands against one ore more Macromolecules.

  • It's now possible to add multiple Macromolecules at once.
  • Users can now save docked ligand and macromolecule complex as pdb. Right-click on docked conformation under Analyze Results tab in AutoDock or Vina Wizard to access this option.

  • Added Parameter button to Run Vina page to enable users to enter exhaustiveness and num_modes (maximum number of binding modes to generate) parameters for Vina.

vina-parameters

  • Made Open Babel table sortable.
  • Bug fix for making flexible residue to work for larger proteins.
  • Added support for Sun Grid Engine (SGE) when running docking jobs on a cluster.

PyRx 0.9, 0.9.1 and 0.9.2 users, please use PyRx > Help > Check for Updates...  menu to update to this version. The list of changes for 0.9.2 version is available at

PyRx 0.9.2 Release Announcement.

 


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