A versatile CLI tool for converting molecular file formats, generating 3D atomic coordinates from SMILES, rendering 2D chemical structure images, and preparing or extracting structures for computational workflows. USE WHEN you need to convert between chemical file formats (e.g., xyz, pdb, mol, smi, gjf), generate 3D structures from SMILES using `--gen3d`, render molecule images (PNG/SVG), or extract geometries from simulation logs to build new inputs.
At a glance
This skill is for Research and helps you convert molecular file formats, generate 3d structures from smiles, and render chemical structure images.
git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills
cp -r computational-chemistry-agent-skills/data-processing/openbabel ~/.claude/skills/openbabel
Setup, runtime and requirements describe jinzhezenggroup/computational-chemistry-agent-skills, the repo this skill ships in.
OpenbabelMolecular Modelingcheminformaticscomputational-chemistryStructure VisualizationXyz Pdb Mol
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