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"babel --append ..." Command - Calculate Molecule Properties
How to use "babel --append ..." command to calculate Molecule Properties?
✍: FYIcenter.com
The "--append ..." option of the "babel" command
can be used to copy existing molecule properties from the input data source,
and append them to the "title" field of output molecules.
But the "--append ..." option can also be used to calculate new properties from the input molecule data, and append them to the "title" field of output molecules.
Properties that can be calculated from molecule data are listed below with their code names:
Here are some examples of calculating molecule properties using "babel --append ..." commands
fyicenter$ obabel "-:c1cc(ccc1CC(C(=O)O)N)O" -o smiles --append "MW" c1cc(ccc1CC(C(=O)O)N)O 181.189 1 molecule converted fyicenter$ obabel "-:c1cc(ccc1CC(C(=O)O)N)O" -o smiles --append "MR" c1cc(ccc1CC(C(=O)O)N)O 47.5242 1 molecule converted fyicenter$ obabel "-:c1cc(ccc1CC(C(=O)O)N)O" -o smiles --append "LogP" c1cc(ccc1CC(C(=O)O)N)O 1.0469 1 molecule converted fyicenter$ obabel "-:c1cc(ccc1CC(C(=O)O)N)O" -o smiles --append "TPSA" c1cc(ccc1CC(C(=O)O)N)O 83.55 1 molecule converted fyicenter$ obabel "-:c1cc(ccc1CC(C(=O)O)N)O" -o smiles --append "MW MR LogP TPSA" c1cc(ccc1CC(C(=O)O)N)O 181.189 47.5242 1.0469 83.55 1 molecule converted
⇒ List of File Formats Supported by Open Babel
⇐ "babel -d" Command - Delete Hydrogens from Molecule Data
2020-12-26, 1545🔥, 0💬
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