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A Nanome plugin to display chemical properties for a complex using rdkit

Project description

Nanome - Chemical Properties

A Nanome plugin to display chemical properties for a complex using rdkit

Installation

$ pip install nanome-chemical-properties

Dependencies

This plugin requires rdkit to be installed and in the PATH variable.

Installation instructions for rdkit can be found here

Usage

To start the plugin:

$ nanome-chemical-properties -a <plugin_server_address>

Docker Usage

To run in a Docker container:

$ cd docker
$ ./build.sh
$ ./deploy.sh -a <plugin_server_address>

Basic properties

In Nanome:

  • Activate Plugin
  • Select Properties
  • Select Complex
  • View Results

Snapshots

nanome-chemical-properties has a "snapshots" feature where you can take a snapshot of a complex to compare properties against other snapshots. Snapshots only persist while the plugin is active, so deactivating the plugin will lose the current snapshots.

To create a snapshot, select a complex and press the "snapshot" button.

To view a table comparison of your snapshots, press the "view snapshots" button.

In the snapshots view:

  • Pressing a column header will switch through the sorting options for that column. Pressing it once will sort ascending, a second time will sort descending, and a third time will remove sorting on that column.
  • Pressing on a snapshot row will bring up a window containing a 2D rendering of the snapshot, as well as the snapshot timestamp and options to rename, load, or delete the snapshot.
  • Pressing "export csv" will save the snapshot names, SMILES string, and properties to ~\Documents\nanome\snaphots on the computer running Nanome.

License

MIT

Project details


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