Dash for exmol

About this app

This is an app to interactively visualize the counterfactual chemical space generated by exmol. Generated counterfactuals can be displayed by hovering over the scatter plot using dash template available below. Minor modifications were made to the template to allow interactive display of the counterfactuals.

Original repo: plotly/dash-drug-discovery-demo

How to run this app

First, clone this repository and open a terminal inside the folder.

Install the requirements:

pip install -r requirements.txt

Generate chemical space of counterfactuals using generate_counterfactuals.ipynb. Note that the data (name of the columns) and axis label for x, y and z dimentions are hard coded and thus app.py and helpers.py need to be edited.

Run the app:

python app.py

Open a browser at http://127.0.0.1:8050

Screenshots