AutoSite
 




Installation instruction:

  • Download the installer for your platform and run it.
    • NOTE: for Linux installers you need to locate the file and make it executable before it can be executed:
            e.g.: chmod a+x mgltools2_Linux-x86_64_1.0_Install
    • NOTE: for MacOS installers you might see a window saying that this installer comes from an unknown developer. This happens if your system preferences > Security settings are set to no allow installation of software from "anywhere". Go to System preferences under the apple in the menu bar and select Security and select "install anyway" for the mgltools2 installer.

  • The installers install a self-contain Python interpreter and series of Python packages supporting 4 main applications:
    • Pmv2: a general purpose molecular visualization program.
    • AGFR: AutoGridFR is a GUI facilitating computing AutoDock affinity maps.
    • ADFR: AutoDockFR is a new docking engine for docking flexible ligands into receptors with large numebrs of flexible side chains.
    • AutoSite: a new program for identifying and characterizing ligand binding-pockets.
    • Raccoon2: Raccoon2 is a GUI (prototype) facilitating preparing molecules for AutoDock-based docking.

  • After installing the program can be started as follows:
    • Windows: shortcuts for the programs with GUI are added to the desktop
    • Mac: use applications in /Applications/MGLTools2-1.0/ or the scripts names pmv, adfr, agfr, raccoon and autosite located in /Library/MGLTools2/1.0/bin/ to run from the command line
    • Linux: use the scripts names pmv, adfr, agfr, raccoon and autosite located in /$WHERE_YOU_INSTALLED/MGLTools2-1.0/bin/ to run from the command line
Copyright  Sanner Laboratory and TSRI 2016