Macs in Chemistry

Insanely Great Science

Open Access

Programming Languages for Chemical Information


This looks like it should be well worth bookmarking.

This thematic series comprises a set of invited papers, each one describing the use of a single language for the development of cheminformatics software that implement algorithms and analyses and aims to cover a variety of language paradigms. The issue will be rolling, such that as papers on new languages are submitted they will be automatically added to this issue.

The first article DOI is by Kevin Theisen (of ChemDoodle fame) reviewing HTML5/Javascript. Apparently there have been more lines of Javascript written than all other programming languages combined so it seems appropriate as a kick off article.


Installing Cheminformtics packages on a Mac


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.


Open Access DOI Resolving


The Chemical Reference Resolver is an invaluable tool for quickly directing you to a publisher's webpage that contains the article you are looking for. However many of the publications are now also available on preprint servers and are accessible for free even if the final publication is behind a paywall.

To search for open access versions simply prepend your doi string with the word "oadoi" and press Enter.


Full details are in this blog post


The Content of Sci-Hub and its Usage


Sci-Hub is a web service that provides free access to research articles and latest research information, the website uses donated library credentials of contributors to circumvent publishers’ paywalls and thus downloads large parts of their collections. In 2016 Sci-Hub released data on ~28 million downloads done through the service and in 2017 Sci-Hub released the list of ~ 62 million Digital Object Identifiers (DOIs) of the content they have stored.

A recent publication DOI describes a detailed analysis of Sci-Hub usage and as you can see in the plot below taken from the article chemistry journals (shown in red) are particularly popular.



oaDOI Safari Extension


With Safari 5 one of the most interesting new features is the support for Extensions and there are now many different [extensions availabl(

There are a section of extensions that might be of interest to scientists and I've started listing the here.

I've just created a new extension that might be of interest.

Ever come across an interesting paper that is behind a paywall? Many of these publications may also be available via green open access.

Self-archiving, also known as green open access, refers to the practice of depositing articles in an institutional repository or a subject repository such as arXiv.

However locating the open version can be a bit hit and miss given there are so many potential repositories. Fortunately oaDOI provides a simple way to search for open access versions

You can simply paste the DOI into the search engine at, however this web service is ideal for linking to a Safari Extension.

Read more…