Useful RDKit Utilities

There's a lot of useful functionality in the RDKit.  My problem is remembering where all of the most useful bits are, and how to use them.  In order to make my life, and perhaps yours, a little easier, I put together a Python package called "useful_rdkit_utils".  Some of what's in there is simply a repackaging of existing functionality to make it easier to use (at least for me).  In other cases, there are functions I borrowed from elsewhere, and there are a few new ideas introduced.  One interesting component in the library is a REOS class that encapsulates the functionality in the rd_filters package I released a few years ago.  

I made the package easy to install.  All you have to do is "pip install useful_rdkit_utils".  The GitHub repo also has Jupyter notebooks that demonstrate some of the functions in the package.  I'm planning to continue to add to the package, and I'm very open to pull requests with corrections and additions.   This is my first attempt at packaging a Python project and I need to acknowledge Charles Tapley Hoyt and the MolSSI Cookiecutter for the Computational Molecular Sciences for paving the way.   Any mistakes are mine and not theirs.  Actually, I think my efforts are pretty good for a boomer

The GitHub repo for the package is

The PyPI page is

The documentation (yes, really) is


Popular posts from this blog

AI in Drug Discovery 2020 - A Highly Opinionated Literature Review

Similarity Search and Some Cool Pandas Tricks

Visualizing Chemical Space