Draw molecules on jupyter notebook #RDKit #mols2grid

As you know, jupyter-notebook (or lab) is not only powerful but also useful tool for chemoinformatics.

And I can’t do any chemonformatics tasks without RDKit. RDKit has many useful tools of course rdkit can render high quality molecules on jupyter notebook. Today I would like to share new tool for rendering molecules on jupter notebook. The package name is ‘mols2grid’. ;) The url is below.

https://github.com/cbouy/mols2grid

You can install mols2grid with pip command.

$ pip install mols2grid

mols2grid can render molecules from rdkit molecules object, SDF and pandas dataframe.

And the object can retain selected molecules. The image is shown below.

example image

I think it’s useful for ad hoc analysis or filtering molecules with visual inspection.

Thank for developing such kinds of nice open source package. I really appreciate it.

And I uploaded today’s code on to my gist. ;)

Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.


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: