{"library":"meeko","title":"Meeko","description":"Meeko is a Python package for preparing small molecules for docking with AutoDock Vina and other docking programs. It converts RDKit mol objects to PDBQT format, handling protonation, tautomers, and flexible rotatable bonds. Current version is 0.7.1, with irregular release cadence.","language":"python","status":"active","last_verified":"Mon Apr 27","install":{"commands":["pip install meeko"],"cli":null},"imports":["from meeko import MoleculePreparation","from meeko import RDKitMoleculeCreate","from meeko import MoleculeSetup"],"auth":{"required":false,"env_vars":[]},"quickstart":{"code":"from rdkit import Chem\nfrom meeko import MoleculePreparation, RDKitMoleculeCreate\n\nmol = Chem.MolFromSmiles('Cc1ccccc1')\npreparator = MoleculePreparation()\nsetup_list = preparator.prepare(mol)\npdbqt_string = setup_list[0].write_pdbqt_string()\nprint(pdbqt_string[:200])","lang":"python","description":"Prepare a small molecule and output PDBQT string.","tag":null,"tag_description":null,"last_tested":null,"results":[]},"compatibility":null}