Collections:
"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.
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:
2020-11-22, 472👍, 0💬
Popular Posts:
How to download and install PyMol Open Source edition on macOS? If you want to try the open source e...
What is pubchem.ncbi.nlm.nih.gov Molecule Database? pubchem.ncbi.nlm.nih.gov Molecule Database is th...
What Are Valence Electrons of an Atom? Valence Electrons of an Atom are electrons located on the mos...
What Is SDF/Mol file format? SDF (Structural Data File), also call Mol file, or Molfile, is a text f...
Where to find FAQ (Frequently Asked Questions) in understanding what is SDF/Mol (V2000 and V3000) fi...