Visualization tool for molecular properties

Features:

• Choose data column for plot axes and colouring
• Hover over a datapoint to display the structure
• Select datapoints to filter down the data table
• Download selected structures

Usage:

"bokeh serve . --args [path_to_SMILES_file]"

Need to use --args to provide file path argument through bokeh serve, to the main.py script.

The SMILES file should have a first column containing SMILES, and 2 or more following columns containing scalar data/properties. The first row should be a head with data/property names. E.g:

SMILES PROPERTY_NAME_1 PROPERTY_NAME_2 PROPERTY_NAME_3
CCC(O)C 1.23 3.4 0.45
c1cccc1 0.76 3.6 0.99

Requirements:

• Python 3
• Bokeh == 0.12.6 (the custom coffee script depends on a module structure that was changed in 0.12.6)
• RDKit
• Numpy