Macs in Chemistry

Insanely Great Science

The OS X Molecular DataSheet (XMDS)

 

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.

Its primary functionality is to provide a chemically aware spreadsheet editor: it operates on a grid of editable cells, made up of typed columns, that can be molecules, numbers or plain text, it also includes a chemical drawing app.

xmds_snap02_w350_h369

This is a significant foray into the desktop space for Molecular Materials Informatics who are best known for their excellent suite of tools for iOS, which includes the mobile SAR Table app and the Mobile Molecular Datasheet.


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2017 The State of Data Science & Machine Learning

 

A new review looking at data science and machine learning.

https://www.kaggle.com/surveys/2017

This year, for the first time, we conducted an industry-wide survey to establish a comprehensive view of the state of data science and machine learning. We received over 16,000 responses and learned a ton about who is working with data, what’s happening at the cutting edge of machine learning across industries, and how new data scientists can best break into the field.

scientists

The full dataset is there for you to explore, and the interactive web page allows you to slice and dice on the fly. The above plot looks at the tools being used by scientists, Python dominates and interesting to see the number using Jupyter notebooks. The methods used are shown in the plot below.

methods


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iOS 11 adoption approaches 70%

 

There have been a flurry of updates to iOS apps recently, presumably linked to the iOS11 update. Looking at the adoption of iOS11 on Mixpanel it looks like it is approaching 70% with older versions of iOS disappearing. From a developers point of view this is good news since they only have to concentrate on supporting a single version.

ios11adoption


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Nature Style guide for chemical structures

 

Nature have provided a style guide for drawing chemical structures

https://www.nature.com/authors/guides/ChemStructureGuide.pdf

Although there are a number of ways that chemical structures can be drawn based on individual preferences, our journals aim to use consistent styling wherever possible.

style


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Atomic Simulation Environment

 

The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations. The code is freely available under the GNU LGPL license.

It requires

  • Python 2.7, 3.4-3.6
  • NumPy

Optional:

  • SciPy
  • For ase.gui: Matplotlib (2D Plotting)

It can be installed using PIP

pip install --upgrade --user ase

Full details of the MacOSX installation are here.


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