"obchiral" - Print Chirality Information
What Is "obchiral" command? How to use it to Print Chirality Information?
"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.
NAME obchiral -- print molecular chirality information SYNOPSIS obchiral filename DESCRIPTION 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). EXAMPLES 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:
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