efficientbits.blogspot.com
Efficient Bits: October 2013
http://efficientbits.blogspot.com/2013_10_01_archive.html
Friday, 25 October 2013. All The Small Things. The SMILES Arbitrary Target Specification (SMARTS). Yesterday I discovered how some small changes could make a noticeable difference. Benchmarking is difficult, benchmarking between toolkits, even more so. It's often hard to isolate the functionality and remove parts we don't really want to measure. Utilising a use case only provides an approximate measure for comparison but is easy to relate to. Hits in 250,251 SMILES. Of the NCI August 2000 data". The CDK,...
redbrick.dcu.ie
Noel O'Boyle
http://www.redbrick.dcu.ie/~noel
Is a cheminformatician and computational chemist interested in the prediction of physical, chemical or biological properties of small molecules. He is a Senior Software Engineer at NextMove Software. In Cambridge, UK. To read more about my research interests use the menu on the left. To contact me, send an email to baoilleach@gmail.com or noel@nextmovesoftware.com. I joined Roger Sayle's cheminformatics startup, NextMove Software. Which is based in Cambridge, UK. [ Read more. My paper on Universal SMILES.
int-conf-chem-structures.org
ICCS - Exhibition
http://www.int-conf-chem-structures.org/exhibition.html
10th International Conference on Chemical Structures. 10th German Conference on Chemoinformatics. June 1-5 2014, Noordwijkerhout. The exhibition hours at the ICCS/GCC are:. Monday, June 2nd, 14:30 19:30. Tuesday, June 3rd, 14:30 19:30. Detailed information can be found in the Exhibition Newsletter. Hosted at the Center for Bioinformatics (ZBH). Of the University of Hamburg. Design by Stylish Website Templates.
baoilleach.blogspot.com
Noel O'Blog: See you at EuroSciPyDataCon?
http://baoilleach.blogspot.com/2015/04/see-you-at-euroscipydatacon.html
Tuesday, 7 April 2015. See you at EuroSciPyDataCon? I've been checking up the various Python conferences this year. Using www.pycon.org. As a starting point, I see that for me (based in Cambridge, UK) the possibilities include:. Some of these are already open for talks or registration, so check 'em out soon if interested. So I'm not quite sure about that. Leave a comment if you're going to be there too! Subscribe to: Post Comments (Atom). Get the Open Babel book. Got some questions about cheminformatics?
baoilleach.blogspot.com
Noel O'Blog: April 2014
http://baoilleach.blogspot.com/2014_04_01_archive.html
Sunday, 20 April 2014. QM Speed Test: Firefly and wrap up. You can find my latest results, this time for Firefly, over on my Github page. The summary is that it's slightly faster than NWChem for HF calculations, but much faster for B3LYP calculations. I also tried using FreeON. But although it appeared to compile fine, it didn't run correctly on the CentOS system I have been using for testing. Are already there though in the repo (from Michael Banck). Dalton, MPQC, NWChem, ORCA, Q-Chem. GAMESS, Firefly, ...
baoilleach.blogspot.com
Noel O'Blog: June 2014
http://baoilleach.blogspot.com/2014_06_01_archive.html
Thursday, 5 June 2014. In memory of Jean-Claude Bradley. This Autumn I will be attending an ACS Meeting in San Francisco for the second time. The first time was in 2010 when I co-organised. With Jean-Claude Bradley and Andy Lang. Reactive Reports #51, 2006. Interview with David Bradley. And that was how he started the Useful Chemistry project. You can see the genesis of the project in his initial blog posts. Links to this post. Subscribe to: Posts (Atom). Get the Open Babel book. Learn online with the In...
baoilleach.blogspot.com
Noel O'Blog: cheminformatics.js: Conclusion
http://baoilleach.blogspot.com/2015/02/cheminformaticsjs-conclusion.html
Saturday, 14 February 2015. And that's brings me to the end of my emscripten adventures. I also looked into compiling Indigo, the core of which compiles fine (*), but as the SVG rendering requires Cairo, it was no-go (although others. Seem to have gotten it working). I didn't discuss performance as I didn't look into it. Emscripten creates asm.js. For converting Java toolkits to JS, an alternative approach using Google Web Toolkit. Has been adopted by JMol. Subscribe to: Post Comments (Atom).
optibrium.com
Optibrium - StarDrop: Guiding Decisions - Predictive ADME QSAR Models, Probabilistic Scoring, Chemical Space & Selection, Glowing Molecule, Data Visualisation, P450 Models, Automatic Model Building, Drug Discovery Software
http://www.optibrium.com/company/partners.php
Skip to the content. Optibrium is proud to be able to name the following companies as partners whose support and technology provide a fundamental base for the continued development of StarDrop, Sentira, Ocura and Asteris. Optibrium and BioSolveIT have a collaboration to share proprietary technologies. This will see the integration of BioSolveIT's SeeSAR capabilities to work with 3D structural information in Optibrium's StarDrop. For more information please visit www.biosolveit.de/. Module. For more i...
baoilleach.blogspot.com
Noel O'Blog: Open Babel book now available
http://baoilleach.blogspot.com/2011/03/open-babel-book-now-available.html
Friday, 11 March 2011. Open Babel book now available. The image above says it all. We've packaged up the Open Babel user documentation as a 160-page book and it's now available for purchase. From Lulu at the cost price of €7.48 (since the postage may cost almost as much, you may want to consider buying Egon's and Angel's books. At the same time). This is the same documentation available from http:/ openbabel.org. Feel free to fork to fix typos! 11 March 2011 at 12:46. 11 March 2011 at 14:11. Announcing 2...
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