Macs in Chemistry

Insanely Great Science

SCINDR - The SCience INtroDuction Robot that will Connect Open Scientists


The SCINDR project aims to develop a way to connect, in real time, globally disparate researchers who are doing similar science so that they can work better and faster towards the development of new medicines

Once a researcher has their data stored on the ELN, or on any similar open database, for that matter, SCINDR would be able to detect if similar molecules, chemical reactions, biological assays or other features of importance in health research have been entered by someone else. If the robot identifies another scientist looking into similar features, it will suggest introducing the two to each other, so that they could start working together and combine their efforts and knowledge for the good of both science and the public.



Mnova 11 released


A new update to the popular spectroscopy application Mnova has been announced.

This is a major release that incorporates many new features in NMR, MS, Molecule Editor, Database, Verify and NMRPredict plugins. We have integrated a new PhysChem properties module as well as important enhancements in our Scripting Engine. This version has fixed several bugs.

There is also a page of spectroscopy applications here


SeeSAR 5.2 released


SeeSAR has been updated to 5.2, with loads of features that many people had on their wish list

  1. ReCore-improvements: auto-avoid clashes and duplicates; load and install the index from within SeeSAR
  2. Simplify binding mode visualization, e.g. by hiding all amino acids not interacting with your compound
  3. Color coded protein surface: by either element, depth of the pocket, hydrophilicity
  4. For more details and all improvements see:

Mail Attachment

SeeSAR is a software tool for interactive, visual compound prioritization as well as compound evolution. Structure-based design work ideally supports a multi-parameter optimization to maximize the likelihood of success, rather than affinity alone. Having the relevant parameters at hand in combination with real-time visual computer assistance in 3D is one of the strengths of SeeSAR.


JupyterLab: the next generation of the Jupyter Notebook


An interesting development on the Jupyter Blog

It's been a long time in the making, but today we want to start engaging our community with an early (pre-alpha) release of the next generation of the Jupyter Notebook application, which we are calling JupyterLab.


Full presentation is here


Scrivener for iOS is now available


I see the iOS version of the very popular writing software package Scrivener is now available.

It looks like you need to updated version (2.8) of the desktop version for synching.

Tailor-made for creating long manuscripts, Scrivener banishes page fright by allowing you to compose your text in any order, in sections as large or small as you like. Got a great idea but don’t know where it fits? Write when inspiration strikes and find its place later. Grow your manuscript organically, idea by idea. Whether you plan or plunge, Scrivener works your way: meticulously outline every last detail first, or hammer out a complete draft and restructure later. Or do a bit of both. All text sections in Scrivener are fully integrated with its outlining tools, so working with an overview of your manuscript is only ever a click away, and turning Chapter Four into Chapter One is as simple as drag and drop.