XinhaoLi74 / interactive_plots

Interactive plots with chemical structures

interactive_plots

Code to accompany my blog post on Interactive Plots with Chemical Structures

A demo video can be found on YouTube

Installation

Linux

conda create -f environment_linux.yml

OS-X

conda create -f environment_osx.yml 

You can also do this:

conda create -n rdkit_env -c rdkit rdkit
conda activate rdkit_env
pip install dash==1.6.0
pip install dash-daq==0.2.1

Running the application

Once installed you should just be able to type

./chem_scatter.py

or if you work on an OS that doesn't enable you to make python scripts executable, you can do

python chem_scatter.py

Once the script starts, you should see something like this

Running on http://127.0.0.1:8050/
Debugger PIN: 056-419-733

The IP address will be different, it should be your IP address. You should now be able to copy the web address and paste it into your favorite browser to run the program.