tldr/pages/linux/obabel.md

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}}