Dealing with molecules

Outline

  1. Introduction to RDKit Part 1
  2. Introduction to RDKit Part 2: Fingerprints and Tanimoto Similarity
  3. RDKit and Pandas
  4. Interactive plots with RDKit

Videos

  • RDKit installation on Google Colab
  • SMILES
  • SMARTS
  • Substructure search
  • Drawing molecules

Ideas for further coding projects

  • Go back to your solubility prediction projects and determine what molecules have large errors
  • How many of the properties in the solubility dataset can you compute using RDKit?