Collections:
"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, 208👍, 0💬
Popular Posts:
biotech.FYIcenter.com is a Website for biotech professionals looking for biotech resources, software...
What Is SDF/Mol file format? SDF (Structural Data File), also call Mol file, is a text file to repre...
Where to find FAQ (Frequently Asked Questions) on Open Babel, Chemistry Toolbox? I want to learn mor...
What is Isomer? An Isomer is molecule that has the same the same chemical formula as another molecul...
What is SDF generator service provided by cactus.nci.nih.gov? The SDF generator service provided by ...