rdkit — Easy Examples

Cheminformatics: molecule manipulation, fingerprints, descriptors

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Getting started with rdkit

Installation and basic usage of rdkit.

python
# 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

Common rdkit operations

Frequently used features of rdkit.

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

# Common rdkit patterns
print(f"rdkit version: {rdkit.__version__}")

These are the most commonly used features of rdkit in everyday development.

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