rdkit — Advanced Playground

Cheminformatics: molecule manipulation, fingerprints, descriptors

Advanced rdkit techniquesRun locally

Install

conda install -c conda-forge rdkit

Python Code

Run locally

# Install: conda install -c conda-forge rdkit
import rdkit

# Advanced rdkit configuration and usage
print("rdkit advanced patterns")

# Install: conda install -c conda-forge rdkit
import rdkit

# Advanced rdkit configuration and usage
print("rdkit advanced patterns")

These advanced techniques unlock the full power of rdkit.

Try modifying the code above to explore different behaviors. Can you extend the example to handle a new use case?