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rdkit

Open-source chemoinformatics library for molecular analysis

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About

Open-source chemoinformatics library

Commands

rdkit

Examples

Convert SMILES to molecular structure and calculate properties$ python3 -c "from rdkit import Chem; mol = Chem.MolFromSmiles('CCO'); print(Chem.MolToSmiles(mol))"
Generate 2D coordinates and save molecule as image$ python3 -c "from rdkit import Chem; from rdkit.Chem import Draw; mol = Chem.MolFromSmiles('c1ccccc1'); Draw.MolToImage(mol).save('molecule.png')"
Calculate molecular descriptors like molecular weight and logP$ python3 -c "from rdkit import Chem; from rdkit.Chem import Descriptors; mol = Chem.MolFromSmiles('CCO'); print(f'MW: {Descriptors.MolWt(mol)}')"