obabel Converter - Translate Chemistry Data | Online Free DevTools by Hexmos

Translate chemistry data with obabel, converting between various formats like .mol, SMILES, and XYZ coordinates. Generate images and 3D models. Free online tool, no registration required.

obabel

Translate chemistry-related data. More information: https://open-babel.readthedocs.io/en/latest/Command-line_tools/babel.html.

Convert a .mol file to XYZ coordinates:

obabel {{path/to/file.mol}} -O {{path/to/output_file.xyz}}

Convert a SMILES string to a 500x500 picture:

obabel -:"{{SMILES}}" -O {{path/to/output_file.png}} -xp 500

Convert a file of SMILES string to separate 3D .mol files:

obabel {{path/to/file.smi}} -O {{path/to/output_file.mol}} --gen3D -m

Render multiple inputs into one picture:

obabel {{path/to/file1 path/to/file2 ...}} -O {{path/to/output_file.png}}

return

See Also

← Back to linux commands ← tldr 🙏 Credits & Acknowledgments