Güngör Budak's Blog

Bioinformatics, web programming, coding in general

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.

Read more →