Let’s use RDKit more conveniently! #RDKit #chemoinformatics #useful_rdkit_utils

    I believe that all chemoinformatian think RDKit is really useful package for OSS chemoinformatics tools ;-)
    RDKit provides lots of useful function not only to build 2D based predictive model but also to make 3D structure from 1D/2D molecules. However sometime we need to write code of routine task, for example molecule to bit vector as numpy array, calculate molecular descriptors and properties.
I often write util function to do that. But recently I found really cool work which is developed by @wpwalters named useful_rdkit_utils.
The package provides lots of useful util functions of RDKit, by using the package, user can skip to write lots of coding process. You can find details of the package from original documentation.

But I would like to share some my examples how to use the cool package ;)

Here is my gist.
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
https://nbviewer.org/gist/iwatobipen/8cb75ad25d8a1be8719e6bc51b4f1540 As you can see by using useful_rdkit_utils, user can do many chemoinformatics related tasks very easily. It's worth to install your coding environment I think. Finally, I would like to say thank @wpwalters for developing such as useful package and sharing it via pypi!
   
Advertisement

Published by iwatobipen

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

Leave a Reply

Fill in your details below or click an icon to log in:

WordPress.com Logo

You are commenting using your WordPress.com account. Log Out /  Change )

Twitter picture

You are commenting using your Twitter account. Log Out /  Change )

Facebook photo

You are commenting using your Facebook account. Log Out /  Change )

Connecting to %s

This site uses Akismet to reduce spam. Learn how your comment data is processed.

%d bloggers like this: