RDKit in Jupyter Notebooks

RDKit in Jupyter Notebooks

The Jupyter Notebook is an open-source web application that allows the creation and sharing of documents that can contain embedded Python code, and, data visualizations in SVG (Scalable Vector Graphics), and text. When analyzing data that has an associated molecular structure, it would be useful to visualize the structure within the current Jupyter notebook page rather than finding the record in the dataset and copy/pasting the raw structure format into another application. RDKit is an open source cheminformatics software toolkit…

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Windows Mixed Reality Developers Edition

Windows Mixed Reality Developers Edition

The developer’s editor VR (Virtual Reality) hardware was announced at Build 2017 however since the announcement very little information has been released. The dev kits started to ship two month ago; this article is my impression of the hardware and software based on the Acre Developers Edition headset. As this is a developers release, you would expect some rough edges and “issues”. The instructions for getting the headset up and running are straightforward, they equated to open the box and…

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Microsoft and the R(evolution)

Microsoft and the R(evolution)

Over the last few years Microsoft have been building infrastructure to support the R language within a number of tools, technologies and platforms. Microsoft R Open Initially distributed by Revolution as Revolution R Open and after acquisition in 2015 the free to own and distribute version of R was rebranded Microsoft R Open. The current release is based on R-3.3.3 (with new distributions coming out a month following the CRAN version update). In addition to the total compatibility with the…

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Reading and Writing Delimited Files in .Net Core

Reading and Writing Delimited Files in .Net Core

I often need to read and write files in delimited files from within a .Net Core application. It seems that there is no inbuilt parser for doing this so I wrote one. The code consists of a single static class “DelimtedFile” that has two methods, one to read a delimited file and one to write one.

“Error in editor” using swirl in R Studio.

“Error in editor” using swirl in R Studio.

When R Studio is running the swirl package and the swirl tutorial attempts to open an editor containing a code snippet, the following error is displayed and swirl will exit. Error in editor(file = file, title = title) : argument “name” is missing, with no default | Leaving swirl now. Type swirl() to resume. Before you restart the swirl tutorial type the following command at the prompt. options(editor = “internal”) Now when you restart the tutorial the editor will be…

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Creating an R Package with Native Code using Rcpp.

Creating an R Package with Native Code using Rcpp.

There does not appear to be a good set of instructions on getting a new custom R Package (utilizing Rcpp to call C++ from R) so given that I have gone through the pain of configuring this for a project I am working on I decided to write down some instructions on what I did. Initial Set-up I have the following pieces of software installed. R Studio – 0.99.902 R Version – 3.3.0 R Tools – 3.3.0.1959 As getting R…

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The Age of the Connected Scientist.

The Age of the Connected Scientist.

Paper, Paper everywhere as far as the eye can see. When I first started working in a lab fresh out of university everything was recorded in paper notebooks (OK I might be dating myself here). At the end of each day we wrote up the days experiment, pasted in printouts from balances, signed across the printout and the page (to ensure that the printout was not tampered with) and signed the bottom of each page. At the end of the week…

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Visual Studio 2015 Debug Tools

Visual Studio 2015 Debug Tools

Sometimes I just want to run my Universal Windows Application in debug mode and do some exploratory testing, or just test drive a new change. However, when Visual Studio creates a new project it enables the diagnostic tools and frame rate counter by default. To prevent the Diagnostic Tools from starting when you debug go to the Debug-> Options dialog and uncheck the “Enable Diagnostic Tools while debugging”. To prevent the XAML tools from starting, in the Debug -> Options…

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HoloLens Development Edition

HoloLens Development Edition

Microsoft have finally revealed more information about the HoloLens and has published documentation on their developers site that outlines the API and developer experience we can expect when the “Development Edition” arrives on the 30th of March. Held with the documentation are some pieces of information that are certainly going to impact how/what we develop with the “Development Edition”, it will remain to be seen how many of these restrictions get removed as we move through discovery/development into the production…

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A year with MS Band

A year with MS Band

Prolog I rarely purchase version 1 hardware (or software), I tend to wait for the reviews to come out, then the first service pack or hardware update to be released and only then I consider whether I really want the item. I had looked at a couple of other fitness bands and has almost purchased one of the ill fated “Up” bands but most of the fitness trackers did not support my Windows phone or were lacked support for one…

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