Obtaining Molecule Description using Open Babel / PyBel

Open Babel is a great tool to analyze and investigate molecular data (.MOL, .SDF files). Its Python API is particularly very nice if you are familiar with Python already. In this post, I’ll demonstrate how you can obtain molecule description such as molecular weight, HBA, HBD, logP, formula, number of chiral centers using PyBel. Installation 1$ sudo apt-get install openbabel python-openbabel Usage for MW, HBA, HBD, logP After reading .MOL file, we need to use calcdesc method with descnames argument for getting the descriptions.