Obtaining chemistry data from PubChem

Pubchem is a large data repository for storing small molecules and their bioactivity data. Pubchem also provides analysis tools to analyse bioassay datasets. The following videos walk through how pubchem works, and how you can use PubChem in R.

Understanding Pubchem


Accessing Pubchem through R and plot heatmaps


Learning Goals
1. Watch the above videos in the page.
2. Install rcdk in R - see rcdk Vignette
3. Install rpubchem

Going Deeper
1. Other packages for Cheminformatics in R