Open Babel — конвертация молекулярных форматов

★ 7.5 · general

openbabel is a Claude Code skill that converts molecular files between formats using the Open Babel toolkit. It handles SMILES, SDF, PDB, MOL2, XYZ, CIF, and 100+ other formats, and supports 3D coordinate generation from SMILES strings via force field optimization, hydrogen addition and removal, energy minimization with MMFF94/UFF/Ghemical, conformer search, and canonical SMILES or InChI output. Both CLI workflows (obabel commands) and the Python API via openbabel-wheel are covered. The skill is aimed at computational chemists and cheminformatics developers who need to prepare molecular structures for quantum chemistry calculations, docking, or format interoperability between tools such as Gaussian, VASP, and RDKit.