obabel

linux

Translate chemistry-related data.

Examples (4)

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