Macs in Chemistry

Insanely Great Science

Installing RDKit using Homebrew


I just saw this message on the RDKit users message board which offers a method to install RDKit using Homebrew, I use Anaconda to install RDKit so I've not tested it.

Recently, I updated the brew install recipe for rdkit on Mac. The biggest change is that boost and boost-python's versions were pinned down, so that the brew install recipe should be much more reproducible than before. Here is a fail-safe way to install rdkit with it (with Python wrappers, and InChI support):

I've added the instructions to the Cheminformatics on a Mac page as an alternative to using Anaconda to install RDKit.

The RDKit is an open source toolkit for cheminformatics, 2D and 3D molecular operations, descriptor generation for machine learning, etc.


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