Qsar Tutorial

QSAR Tutorial - Obtaining data from ChEMBL and playing around with RDKit

There are two ways you can follow the code in this tutorial:

Simple Set Up

1. Install Python with Anaconda. Make sure you have Python 3.6+ installed.

2. Install RDKit with conda:

  $ conda install -y -c rdkit rdkit

3. Install the tutorial dependencies with pip:

  $ pip3 install notebooks/requirements.txt

4. Run a jupyter server and open the notebooks on the browser

Docker Set Up

Alternatively, you can run the notebooks with Docker and Docker Compose. This is more reliable since all dependencies are built within the Docker container.

1. Install Docker and Docker Compose.

2. Build the container:

  $ docker-compose build

3. Start a Jupyter notebook server:

  $ docker-compose up

4. Follow the link to the jupyter server on your browser. It is usually a URL like http://localhost:8888?token=<huge_token>