The Sceptical Chymist | Blogroll: Coding chemistry

Published in Chemistry

Share this post

Choose a social network to share with, or copy the shortened URL to share elsewhere

This is a representation of how your post may appear on social media. The actual post will vary between social networks

Editor’s note: As we continue to invite bloggers out there in the wild to compose our monthly Blogroll column, See Arr Oh returns to pen the March 2015 column.


Why the rise of the machines is a good thing for chemistry.

No matter your research interests, I’ll bet you depend more on computers — databases, scripts, templates, macros, electronic laboratory notebooks, sketching tools, machine learning — than ever before. Luckily, the chemblogosphere has you covered.

First of all, Mark Wolf, blogging at Magic Acid, wants to help you build a grad-school dream machine — capable of mapping 3D changes in battery electrodes — for less than US$1,000. Need to learn a programming language? Then take a look at Chemistry Apprentice, who has laid out a nice (and free!) path to learn JavaScript and Python using online resources.

Next, Martin Stoermer, of the aptly-named Chemistry and Computers blog, opines on indexing open-access chemistry data. He desires a model similar to that set by physics (with arXiv) or biomedical research (with PubMed). Meanwhile, Egon Willighagen at Chem-bla-ics, makes budding programmers aware of the Royal Society of Chemistry’s efforts to promote open science. They are providing access to their databases in exchange for Wikipedia contributions.

Finally, there was a lively debate at In the Pipeline over some seemingly odd structures from a molecular dynamics paper published in Nature Chemistry. Derek took issue with an extra methylene group and a potentially unstable hemiaminal before the lead author of the study quickly confirmed in the comments that they were simply drawing errors. The discussion continued, however, with academic heavyweights Henry Rzepa and Peter Murray-Rust chiming in, calling for reforms against what they consider to be outmoded publishing customs in the Internet age.

Written by See Arr Oh, who blogs at


[As mentioned in this post, we’re posting the monthly blogroll column here on the Sceptical Chymist. This is the March 2015 article]

Please sign in or register for FREE

If you are a registered user on Research Communities by Springer Nature, please sign in