Macs in Chemistry

Insanely Great Science

KNIME tutorial


Don't forget to sign up for your chance to hear a webinar by Greg Landrum, Knime's VP for Life Sciences, this Wednesday, He will be talking about processing malaria HTS results using Knime and will give a tutorial on workflows developed for ligand-based virtual screening, based on results of a phenotypic HTS against malaria.

Wed, Feb 21, 2018 3:00 PM - 4:00 PM GMT

Register Here.


The Royal Society of Chemistry Chemical Information and Computer Applications Group (CICAG) Winter Newsletter is now available Online


The Winter 2017-18 edition of the CICAG Newsletter has been published and can be downloaded from the Newsletters webpage.

Features in this edition which may be of interest include: * Details of CICAG's upcoming Artificial Intelligence in Chemistry meeting * 30th Anniversary celebration of the Catalyst Science Discovery Centre and a look at the scientific history and achievements of the area * Tony Kent Strix Award and Annual Lecture 2017 and eLucidate from UKeiG * Other CICAG planned and proposed meetings along with other upcoming conferences and events * Meeting reports * Book reviews * News from Infochem and CAS * A review of the latest chemical information news and developments

PhD Student and Post-Doc Conference Bursaries

Did you know that most CICAG sponsored meetings have a number of bursaries available for PhD and post-doctoral students? Normally up to a value of £250, these awards help to cover registration and travel costs. Preference will be given to members of the RSC (and meeting co-sponsors if applicable), especially those who are selected to give posters.

RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry Friday, 15th June 2018 Royal Society of Chemistry at Burlington House, London, UK. Twitter hashtag - #RSC_AIChem


Google summer of code chemistry ideas


The Open Chemistry project have collected together project ideas for GSoC 2018. The projects cover a wide range of projects in chemistry

The full listing is available here and includes projects that make use of a number of open source toolkits such as Open Babel, RdKit and cclib.


Molecular Materials Informatics Apps


Molecular Materials Informatics, Inc have been busy recently with updates to many of their applications

The following mobile apps have all been updated

PolyPharma Poly-pharmacology of molecular structures: use structure activity relationships to view predicted activities against biological targets, physical properties, and off-targets to avoid. Calculations are done using Bayesian models and other kinds of calculations that are performed on the device.

Green Lab Notebook allows recording of multistep chemical reactions, using molecular structure, name and stoichiometry as the primary components. When quantities are provided, interconversions are calculated automatically, and green chemistry metrics are shown.

SAR Table app is designed for creating tables containing a series of related structures, their activity/property data, and associated text. Structures are represented by scaffolds and substituents, which are combined together to automatically generate a construct molecule. The table editor has many convenience features and data checking cues to make the data entry process as efficient as possible.

MolPrime is a chemical structure drawing tool based on the unique sketcher from the Mobile Molecular DataSheet (MMDS).

Approved Drugs app contains over a thousand chemical structures and names of small molecule drugs approved by the US Food & Drug Administration (FDA). Structures and names can be browsed in a list, searched by name, filtered by structural features, and ranked by similarity to a user-drawn structure. The detail view allows viewing of a 3D conformation as well as tautomers. Structures can be exported in a variety of ways, e.g. email, twitter, clipboard.

Green Solvents reference card for chemical solvents, with data regarding their "greenness": safety, health and environmental effects.

For the desktop the OS X Molecular DataSheet (XMDS) is an interactive cheminformatics tool for viewing and editing molecular structures, chemical reactions and data. It is designed to be instantly intuitive to anyone who has used a Mac, a spreadsheet and any chemical structure sketcher.



BBEdit 12 is now 64bit


To call BBEdit a text editor is a great injustice, it is the Swiss army knife of text editors and I use it constantly.

The latest update has a major change, BBEdit is now 64-bit this comes with several advantages as the release notes describe

BBEdit is now built as a 64-bit application. This works around various reported bugs in the OS and has other beneficial side effects: the application starts more quickly on a "cold" launch; 64-bit color pickers and contextual-menu plug-ins are now available; and our customers are even more handsome and athletic than before.

Beginning with this version, you can open documents that are much larger than was previously possible. In the Before Time, documents whose in-memory size (about twice the on-disk size) exceeded roughly 1.5GB would fail to open and report an out-of-memory error, as would documents whose internal structure required generation of large quantities of syntax coloring and/or code folding information (such as complicated XML documents). Beginning with this version, you can perform many large-scale operations on very large files without running out of memory or needing to clear Undo state. Support for the Touch Bar has been added to various windows (applicable only to computers that have a Touch Bar, of course):

There are many more updates and fixes described in detail in the release notes.

BBEdit 12 requires macOS 10.11.6 ("El Capitan") or later, and is compatible with macOS 10.13 "High Sierra".

If you are using macOS 10.13 "High Sierra", please make sure that you have updated to the latest available OS version (10.13.3 or later).