"obchiral" - Print Chirality Information


What Is "obchiral" command? How to use it to Print Chirality Information?

✍: FYIcenter.com


"obchiral" command is a command line tool provided in the Open Babel package that allows you to calculate and print molecule chirality information.

Here is the user manual of the "obchiral" command.

     obchiral -- print molecular chirality information

     obchiral filename

     The obchiral program is a tool to print the chirality information for 
     all molecules in a file. It also serves as example code for using the 
     Open Babel library (libopenbabel).

           obchiral pyridines.sdf

Here is an example of calculating molecule chirality using the "obchiral" command.

fyicenter$ obabel "-:c1cc(ccc1CC(C(=O)O)N)O" -o sdf -O tyrosine.sdf --gen2D 
1 molecule converted

fyicenter$ obchiral tyrosine.sdf 
Molecule 1: 
Atom 8 Is Chiral C3

You can validate the above calculation result by looking at the tyrosine molecule structure below:

Open Babel SVG Picture - Tyrosine Molecule with Indeces
Open Babel SVG Picture - Tyrosine Molecule with Indeces


"obconformer" - Generate Best Conformer

List of Open Babel Commands

Other Open Babel Commands

⇑⇑ Open Babel Tutorials

2020-11-22, 799🔥, 0💬