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…

I’m excited to have a book chapter on PyRx published in a book from Springer Publishing titled “Chemical Biology – Methods and Protocols”. I’m very thankful to editors for the opportunity to publish this work and they did a great job in compiling and editing this book. See the Table of Contents that includes many…

This is a brief introduction to PyRx workspace. It shows where PyRx stores different files and how to create a new workspace.

We are excited to have new Mac OS X installer available for download. PyRx sells have been good for the past two years, and we thank each and every customer. Your support is much appreciated. Your contributions is what makes it possible to create PyRx installers. We had 6,299 downloads in 2013 for the free version of…

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…

To make protein side chains flexible during the docking, please load the molecule in PyRx using File > Load Molecule and click on + sign next to the molecule in Navigator > Molecules panel to see the list of residues. Then using Shift or Control keys, select residues you wish to make flexible. You can click…

We are pleased to announce the release of PyRx 0.9.1. This is a minor bugfix release. PyRx 0.9 users, please use PyRx > Help > Check for Updates…  menu to update. The following is a new feature and a bug fix implemented for 0.9.1 release: [r151] Added stereo rendering option to 3D scene. Click on…

We are pleased to announce the release of PyRx 0.9. The following are new features and bug fixes implemented for 0.9 release: [105] Vina Wizard is now using the number of CPUs (–cpu option). Please use Edit > Preferences and enter Available CPUs to specify this number. By default, PyRx sets it to the number…

I wrote this small script that can be used to rotate molecules in PyRx. You can try it by downloading rotate.py and then use File → Run Python Script menu from PyRx to run it. To stop this rotation, click on Python Shell tab under Controls panel, type stop() and hit Enter. The following is…