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3025f8c215
* obabel: add page --------- Co-authored-by: Jack Lin <blueskyson1401@gmail.com>
579 B
579 B
obabel
Translate chemistry-related data. More information: https://openbabel.org/wiki/Main_Page.
- 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}}