Calculate atomic property with new chemoinformatics package♪ #RDKit #Jazzy

It have been long time since my last post ;) Now we are in Feburary… I hope every reader have nice start of this year.

I’m enjoying my day but really busy.

This is the first post of the year!

Thinking the strength of hydrogen donoer and acceptor is important for drug design but difficult to calculate. Recently I found useful package to do it. So I would like to share the pacakge.

Tha package named Jazzy!!!!!! The code is disclosed by AZ repo. It is easy to use. After installing the package, you can calculate strength of hydrogen donor and acceptor of the molecule and can vizualise it.

OK let’s write code.

Install jazzy with pip command.

$ pip install jazzy

jazzy depends on some python packages, click, kallisto, numpy and rdkit. These package will install when pip install jazzy command is called.

Following code is an example of how to use jazzy.

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As you can see, jazzy provides useful method to calculate compound properties. These parameter is useful not only analyzing compound properties but also as descriptors for machine learning.

If readers have interest the package, please try to use it and check the official documentation.

Thanks for reading.


Published by iwatobipen

I'm medicinal chemist in mid size of pharmaceutical company. I love chemoinfo, cording, organic synthesis, my family.

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