The following are list of changes in PyRx version 0.7.
Version 0.7 - 9 Jun 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.
Version 0.6 - 21 May 2010
: Created Preferences page for Ligand Preparation. Users can now inactivate all torsions or limit the number of torsions using Edit -> Preferences widget shown below. These options will be in effect when using AutoDock -> Make ligand menu in Molecules panel, and also when doing Convert Selected or All to AutoDock Ligand (pdbqt) using Open Babel widget.
: Fixed MacOS X Drawing bug.
: Analyze Results widget can now be sorted by (left) clicking on table header.
: Added AutoDock Vina interface and included Vina 1.1.1 binaries in the installers. The new Vina Wizard, as shown below, is now the default docking wizard. Also, merged Select Ligand and Select Macromolcule page into a single Select Molecules page.
: Switched from TextCtrl to RichTextCtrl to handle large files. It would be possible, in the future, to add other functions to the toolbar as shown in wxRichTextCtrl overview.
: Fixed problems with axes.set_xlim in Table Plotting widget.
: Added try/expect in showHistogram to log possible errors with clustering. See also Clustering bug.
: Moved from AutoDock 4 to AutoDock 4.2 parameters. This suppresses "WARNING: Using autodock4.0 unbound extended model in autodock4.2!" in the log file. Thanks to Adam Lesser for reporting this.
: Bug fix - fixed problem with Flexible Residues. Now it converts original file into pdbqt before passing it to AD4FlexibleReceptorPreparation. See also: Flexible ligands Bug.
: Bug fix - if there is a problem with writing to PyRx folder, it will now use a temporary folder and inform user about that. See also: PyRx fails to run on OSX.
: Do not plot ROC curve when there are no actives or inactives.
See also: List of Changes in PyRx Version 0.5 and Earlier