mirror of https://github.com/CrimsonTome/tldr.git
21 lines
579 B
Markdown
21 lines
579 B
Markdown
# obabel
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> Translate chemistry-related data.
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> More information: <https://openbabel.org/wiki/Main_Page>.
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- Convert a .mol file to XYZ coordinates:
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`obabel {{path/to/file.mol}} -O {{path/to/output_file.xyz}}`
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- Convert a SMILES string to a 500x500 picture:
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`obabel -:"{{SMILES}} -O {{path/to/output_file.png}} -xp 500`
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- Convert a file of SMILES string to separate 3D .mol files:
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`obabel {{path/to/file.smi}} -O {{path/to/output_file.mol}} --gen3D -m`
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- Render multiple inputs into one picture:
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`obabel {{path/to/file1}} {{path/to/file2}} -O {{path/to/output_file.png}}`
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