We are pleased to announce the release of PyRx 0.9.5. Major changes in this release include:
Fixed a bug when toggling hydrogen bonds using toolbar icon.
PyRx can now run docking for molecules that have quotes in their names, like in 3-hydroxy-5_7_3'_4'_5'-pentamethoxyflavone.
Added balloon widget to draw labels when the mouse stays above a molecule. This can be helpful when there are multiple molecules in 3D scene. The mouse cursors changes to busy when you move the mouse over a molecule. You can disable this by deleting a single line - https://sourceforge.net/p/pyrx/code/278/tree/PyRxDev/PyRx/mayaviEngine.py#l110 . Let me know if you don't like this feature; I can add an option to disable this in the next release of PyRx, if needed.
Added RMSD from reference structure column to AutoDock Analyze Results table.
When making flexible residues, PyRx is now using options defined in receptor preparation preferences to decide what type of changes to do.
PyRx 0.9.2, 0.9.3 and 0.9.4 users can update to this release using PyRx > Help > Check for Updates... menu. The list of changes for 0.9.4 version is available at PyRx 0.9.4 Release Announcement.
2016 has been a great year for PyRx. We have passed 35k downloads, which is excellent for a scientific software. There have been many new publications mentioning PyRx; it's nice seeing PyRx used for research ranging from Anticancer to Zika. PyRx now has a Facebook page and we also run Facebook and Googe AdWords advertising. The best news for 2016 is that we moved to our new headquarters with a beautiful view of Bonita Golf course shown in the photo below. Have a great holiday season!
We are pleased to announce the release of PyRx 0.9.4. In this release we fixed a bug introduced in 0.9.3 that would not properly update search space dimensions. We are also now offering a bug bounty for all original bug reports that are not listed under Known Issues. The exact amount for bug bounty depends on the severity of the bug and the percentage of impacted users.
New in this release is Edit > Preferences > AutoDock > Receptor Preparation panel as shown in the image below. Users can now keep water molecules when making Macromolecule pdbqt files by unchecking Waters option in the Receptor Preparation Preferences.
PyRx 0.9.3 users can update to this release using PyRx > Help > Check for Updates... menu. The list of changes for 0.9.3 version is available at PyRx 0.9.3 Release Announcement.