rdkit — Easy Playground

Cheminformatics: molecule manipulation, fingerprints, descriptors

Getting started with rdkitRun locally

Install

conda install -c conda-forge rdkit

Python CodeRun locally

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

# Basic rdkit usage
print(f"Using rdkit")
# See documentation for detailed examples

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

# Basic rdkit usage
print(f"Using rdkit")
# See documentation for detailed examples

Expected Output

# Expected output shown below
# (Run locally with: rdkit)

rdkit is a third-party package. Cheminformatics: molecule manipulation, fingerprints, descriptors. Install with: conda install -c conda-forge rdkit

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