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PyRx Changelog

What's new in PyRx 0.7

Aug 17, 2010
  • Fixed Make Macromolecule on Mac.
  • Fixed error message that showed up upon completion of remote jobs.
  • Fixed startup problems for Windows. Read PyRx wont start for more info.

New in PyRx 0.5 (Apr 24, 2010)

  • Added Save as Comma-Separated Values (CSV) tool for database tables.
  • Added plotting feature for database tables. This feature can be accessed through a toolbar button under Tables tab. By default, it opens up Table Plotting Dialog where a bar plot of Binding Energy versus Ligand (index) is shown. If you have PubChem BioAssay opened using open CVS button, this widget will also check to see if there is Outcome column in that table, and if so, it will color bars corresponding to "Active" compound red and bars corresponding to "Inactive" blue.
  • Changed default force field for Open Babel energy minimization from UFF to MMFF94.
  • Changed default for maximum number of energy evaluations (generic algorithm parameter in AutoDock) from medium (ga_num_evals = 2500000) to short (ga_num_evals = 250000).
  • Added AutoDock PBS job submission progress dialog.
  • Fixed a bug that was causing problems when displaying molecular surfaces for docked conformations.
  • Added a dialog to select alternate conformation when making macromolecule file (pdbqt) for AutoDock.
  • Enabled Enthought's quality agent that can be used to get bug report and comments from a user.
  • Added Cancel option for AutoGrid Web Services.
  • Implemented flexible residues for AutoDock. This feature can be accesses by selecting residue(s) under Navigator->Molecules and right-clicking on them. Select AutoDock -> Flexible Residues to create _flex folder under Navigator -> AutoDock -> Macromolecules with receptor pdbqt and flex.pdbqt. All docking to this receptor is then done with this flexible residue(s).
  • Updated Python to version 2.6 and ETS to 3.4.0.