A while back I wrote a very popular page describing how to install a wide variety of chemiformatics packages on a Mac, since there have been some changes with Homebrew which have meant that a few of the scientific applications are no longer available so I've decided to rewrite the page on installing the missing packages using Anaconda.

I've also included a list of quick demos so you can everything is working as expected.

Full details are here

Packages include:

• OpenBabel
• RDKit
• brew install cdk
• chemspot
• indigo
• inchi
• opsin
• osra
• pymol
• oddt

In addition to gfortran and a selection of developers tools.

 

I've been checking a few things since I updated. One thing that was immediately apparent was the similarity maps in RDKit are much nicer! As you can see from the output of the HERG prediction.

Feel like I got something for free.

 

I've been putting off doing any updates until I finished a substantial piece of work, but now I have time so wish me luck.

conda update -n root conda

conda update --all