Dealing with molecules
Outline
Introduction to RDKit Part 1
Introduction to RDKit Part 2: Fingerprints and Tanimoto Similarity
RDKit and Pandas
Videos
Fingerprints
Tanimoto similarity
You no longer need to install an older version of Pandas
This option occasionally stops working for new versions of RDKit or Pandas. In that case you can use mols2grid instead.
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://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