CmdID

CmdID / Commands

obabel

Translate chemistry-related data. tldr-pages

On Linux

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Linux

from tldr-pages, CC BY 4.0

Convert a .mol file to XYZ coordinates

obabel path/to/file.mol -O path/to/output_file.xyzIdentify

Convert a Simplified Molecular Input Line Entry System string to a 500x500 picture

obabel -:"smiles_string" -O path/to/output_file.png -xp 500Identify

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

obabel path/to/file.smi -O path/to/output_file.mol --gen3D -mIdentify

Render multiple inputs into one picture

obabel path/to/file1 path/to/file2 ... -O path/to/output_file.pngIdentify