Archive for the ‘Software’ Category

Google’s Brilliance Shows Again with Google Scholar Citations   8 comments

My colleague David Sharpe pointed me to an interesting blog today concerning Google Scholar Citations. I’d always imagined it would come but didn’t know when. So what a happy lunchtime it was when I sat down to read the blog and register for a citations account here. When I registered on Microsoft Academic Search I […]

#NMRCAVES is NMR Computer Assisted Verification and Elucidation Systems   2 comments

I am honored to have been invited to lead a workshop at the SMASH NMR conference later this year. I will be co-hosting with Michael Bernstein, someone who I have known for many years and with whom I have spent many hours (if not days!) discussing the ins and outs of NMR prediction and structure […]

Chemicalize From ChemAxon   Leave a comment

If you are a chemist and looking for some useful internet tools to assist you in your work I recommend Chemicalize from ChemAxon. It’s a great addition to the suite of tools that chemists can bring to bear on their problems. The fastest way to learn about Chemicalize is to watch the YouTube video here, […]

Posted August 20, 2010 by admin in Software

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The Messy World of Even Curated Chemistry on the Internet   Leave a comment

Recently I have been spending my night hours looking into the nature of curated chemistry on the internet. 3 years ago I made some assumptions around the quality of certain online datasets when they were deposited onto ChemSpider. It was clear that a lot of internet chemistry datasets were “impure”…I think messy, untrustworthy and confused […]

Posted August 15, 2010 by admin in Open Science..all its forms, Software

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Fail Fast Despite the Hype – A Model from Google Wave   Leave a comment

I’ve been to Scifoo twice. Both times were great. I didn’t get to go this year…and I am sad not angry that I wasn’t invited. It is terrific that other people, new and old attendees, got to share in the wealth of experience that makes up SciFoo. I hope that it continues and I hope […]

Posted August 4, 2010 by admin in Computing, Software

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How are NMR Prediction Algorithms and AFM Related?   1 comment

There’s a really nice News piece over on Nature News regarding “Feeling the Shapes of Molecules“. The work reports on how Atomic Force Microscopy is being used to deduce chemical structure directly, one molecule at a time. It is, quite simply, stunning. This work is an extension of the original work reported on pentacene that […]

Good Science Takes Time: 16 months to examine NMR Prediction Performance   Leave a comment

In October 2007 I got involved in an exchange with Peter Murray-Rust from Cambridge University about Open Notebook NMR. The original post is here and my response is here. The basic premise of the exchange was that I believed that quantum-mechanical NMR predictions had a lot of limitations relative to empirical predictions. I made the […]

Optical Structure Recognition, Solubility Prediction and Neutral Parties   1 comment

There are a few areas of cheminformatics that I watch out of professional interest but more out of passion if the truth be known. As an NMR spectroscopist I still watch NMR processing and prediction software, CASE systems (Computer assisted structure elucidation), structure drawing and databasing, and, in regards to our recent interest over at ChemSpider regarding chemical […]

Posted October 30, 2008 by admin in Community Building, Computing, Software

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Chem4Word Project from Microsoft and Murray-Rust   1 comment

Following on from my presentation regarding text-mining and document mark-up at the ACS meeting in Philly it was interesting to see the announcement about the Chem4Word project from Microsoft. In collaboration with the Unilever School of Informatics at Cambridge university, and specifically working with Peter Murray-Rust and some of his team. From the website announcement […]

Publication for People Interested in Computer Assisted Structure Elucidation   Leave a comment

Recently I took delivery of a box of reprints of a review article written with by our team of Mikhail Elyashberg (ACD/labs), Gary Martin (Schering-Plough) and myself. It was a major undertaking and took two years of work to final release. It is a >100 pages typeset article. The title is “Computer Assisted Structure verification […]

Posted July 25, 2008 by admin in Computing, Software

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