DSW2021- Intro to Cheminformatics and small molecule Machine Learning with Python

Data Science Workshop Presentation October 2021.

This repository contains the jupyter notebook templates used in the DSW talk October 2021.

The notebook and resources are intended to give a beginner's guide to Cheminformatics and small molecule ML to anyone who is interested. The notebook is designed to be used within Google colab;

Download this repository, and upload the .ipynb into Google Colab, or open the link below in a Jupyter instance.

You can use it locally on your own machine if you have installed all the required dependencies.

Jupyter Notebook

• DSW-IntroCheminfo&RDKit
• Go to the link above to open the Jupyter notebook in Google Colab.
• When the notebook is opened in Google Colab: ◙ File >> Save a copy in Drive >> Done
• Start running the code cells.

Slides for workshop

• Intro To Cheminformatics and RDKit in Python

Data Sources:

• ESOL:  Estimating Aqueous Solubility Directly from Molecular Structure
• Pat Walters Github
• Deep Learning for the Life Sciences