{"library":"rdkit","title":"RDKit","description":"RDKit is a free, open-source toolkit for chemoinformatics, combining chemistry with computer science. It provides functionalities for analyzing molecules, predicting chemical properties, visualizing structures, and preparing data for drug discovery. The library is primarily written in C++ with extensive Python bindings. It maintains a regular release cadence with two major releases per year (typically March/April and September/October) and monthly patch releases, indicating active development and maintenance.","language":"python","status":"active","last_verified":"Wed May 20","install":{"commands":["pip install rdkit"],"cli":null},"imports":["from rdkit import Chem","from rdkit.Chem import AllChem","from rdkit.Chem import Draw","from rdkit import DataStructs"],"auth":{"required":false,"env_vars":[]},"quickstart":{"code":"from rdkit import Chem\nfrom rdkit.Chem import Draw\n\n# Create a molecule from a SMILES string\nsmiles_string = \"CCO\"\nmolecule = Chem.MolFromSmiles(smiles_string)\n\nif molecule is not None:\n    print(f\"Successfully created molecule from SMILES: {smiles_string}\")\n    print(f\"Number of heavy atoms: {molecule.GetNumHeavyAtoms()}\")\n    \n    # Optionally add hydrogens for better geometry or calculations\n    mol_with_hs = Chem.AddHs(molecule)\n    print(f\"Total number of atoms (including Hs): {mol_with_hs.GetNumAtoms()}\")\n\n    # Visualize the molecule (requires Pillow installed)\n    # img = Draw.MolToImage(molecule)\n    # img.show() # Uncomment to display image\nelse:\n    print(f\"Failed to create molecule from SMILES: {smiles_string}\")\n    print(\"This might happen for invalid SMILES strings or if sanitization fails.\")","lang":"python","description":"This quickstart demonstrates how to create a molecule object from a SMILES string, retrieve basic properties like atom counts, and highlights the importance of adding explicit hydrogens for certain applications. 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