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

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?

Inspiration/Further reading

https://medium.com/gsi-technology/tanimoto-vs-mol2vec-7fa4af3208ef

https://rdkit.blogspot.com/2018/10/using-new-fingerprint-bit-rendering-code.html

https://medium.com/gsi-technology/rdkit-for-newbies-3697e617521f

https://medium.com/gsi-technology/the-apu-novel-hardware-for-accelerated-similarity-search-beaef9b19b97

https://www.rdkit.org/docs/GettingStartedInPython.html

https://www.rdkit.org/docs/Cookbook.html

https://www.rdkit.org/docs/Cookbook.html#using-scikit-learn-with-rdkit