RDKit

RDKit is the foundation of open cheminformatics and ML for small molecules. It handles everything from SMILES parsing to conformer generation.

Highlights

• Fingerprints and descriptors for QSAR and ML featurization.
• Substructure/SMARTS search, reactions and scaffold analysis.
• 2D depiction and 3D conformer generation.

Example

1from rdkit import Chem
2from rdkit.Chem import Descriptors
3m = Chem.MolFromSmiles("CC(=O)Oc1ccccc1C(=O)O")
4print(Descriptors.MolWt(m), Descriptors.MolLogP(m))
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