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Nanome Plugin to dock ligands to a receptor

Project description

Nanome - Docking

This Nanome plugin interfaces with a variety of docking softwares to dock ligands to a receptor and display the result in Nanome.

Installation

$ pip install nanome-docking

Usage

To start the plugin:

$ nanome-docking smina -a plugin_server_address

Runs only on Linux

OR

$ nanome-docking autodock4 -a plugin_server_address

Runs on Windows, and needs Autodock4 to be installed on the computer and in the PATH variable.

In Nanome:

  • Activate Plugin, Docking window will automatically open
  • Select a receptor
  • Click on "Ligand", and select ligands to dock
  • If using Smina, click on "Site", and select which molecule should be used to define the docking site
  • Choose exhaustiveness, number of results and size of the box to generate around the site molecule (Smina only)
  • If visual scoring is turned on, atom size and labels will indicate each atom's contribution to the ligand's score
  • Click on Run

License

MIT

Project details


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Files for nanome-docking, version 0.2.1
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