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Noel O'Blog

Tuesday, 27 February 2018. Calling all students: Google Summer of Code and CSA Trust Grant both happening now! Deadlines are fast approaching for the following:. Open Chemistry Google Summer of Code:. If you're a student and interested in hacking on open source chemistry software (and get paid a bit for the privilege), then get on over to the Google Summer of Code (GSoC) page of the Open Chemistry. Links to this post. Saturday, 3 February 2018. Using those other processors. This year, I've decided it's t...

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Tuesday, 27 February 2018. Calling all students: Google Summer of Code and CSA Trust Grant both happening now! Deadlines are fast approaching for the following:. Open Chemistry Google Summer of Code:. If you're a student and interested in hacking on open source chemistry software (and get paid a bit for the privilege), then get on over to the Google Summer of Code (GSoC) page of the Open Chemistry. Links to this post. Saturday, 3 February 2018. Using those other processors. This year, I've decided it's t...

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Noel O'Blog | baoilleach.blogspot.com Reviews

https://baoilleach.blogspot.com

Tuesday, 27 February 2018. Calling all students: Google Summer of Code and CSA Trust Grant both happening now! Deadlines are fast approaching for the following:. Open Chemistry Google Summer of Code:. If you're a student and interested in hacking on open source chemistry software (and get paid a bit for the privilege), then get on over to the Google Summer of Code (GSoC) page of the Open Chemistry. Links to this post. Saturday, 3 February 2018. Using those other processors. This year, I've decided it's t...

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baoilleach.blogspot.com

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Noel O'Blog: Open Babel book now available

https://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...

2

Noel O'Blog: cheminformatics.js: Helium

https://baoilleach.blogspot.com/2015/02/cheminformaticsjs-helium.html

Thursday, 12 February 2015. The previous two posts covered some heavyweights; this time let's turn to a newer C toolkit called Helium. By Tim Vandermeersch. With this toolkit, as well as depiction, I also decided to showcase Tim's SMILES validator. Functionality (also to be found in Open Babel as the 'smy' SMILEY format). And here's the result. Coming up, how 'twas done. Compile Boost with Emscripten. Using gcc : : "/home/noel/Tools/emscripten/em " ;. Toolset.flags gcc.archive .AR $(condition...Now use "...

3

Noel O'Blog: May 2014

https://baoilleach.blogspot.com/2014_05_01_archive.html

Tuesday, 6 May 2014. Cclib 1.2 now available. On behalf of the cclib development team (namely Karol Langner and Adam Tenderholt who did all the work), I am pleased to announce the release of cclib 1.2. Which is now available for download. This version marks the first stable release to target Python 3, and includes several new features and bug fixes (see below). Information about geometry optimization. Information on vibrational modes. The results of a TD-DFT calculation. Calculation of Mayer's bond orders.

4

Noel O'Blog: February 2015

https://baoilleach.blogspot.com/2015_02_01_archive.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. Links to this post. Thursday, 12 February 2015.

5

Noel O'Blog: A reason for optimism - improvements in solar cells

https://baoilleach.blogspot.com/2015/04/a-reason-for-optimism-improvements-in.html

Friday, 10 April 2015. A reason for optimism - improvements in solar cells. Anyhoo, I like to look at this graph every so often to remind myself that things are improving, and that in the long run, we're going to make it. Or at least as far as efficient solar cells can take us. For more info on the graph, check out the NREL's photovoltaic page. Subscribe to: Post Comments (Atom). Get the Open Babel book. Want to learn programming for cheminformatics? Got some questions about cheminformatics?

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Annotating Bioassays | So much to do, so little time

https://rguha.wordpress.com/2009/01/25/annotating-bioassays

So much to do, so little time. Trying to squeeze sense out of chemical data. Laquo; SALI Viewer Now on GitHub. Getting the GO into a Graph Data Structure. January 25, 2009 by Rajarshi Guha. I’ve been working for some. With the PubChem Bioassay. Project, I needed annotations and I didn’t want to do it manually. While manual annotations would be the most rigorous, I wanted to see to what extent automated methods could provide useful information. A bit of searching led me to GOCat. Run by Patrick Ruch.

morandonoporto.blogspot.com

Morando no Porto: Verão

http://morandonoporto.blogspot.com/2009/07/verao.html

Segunda-feira, 6 de julho de 2009. Marcadores: cidade do Porto. Assinar: Postar comentários (Atom). Kenia, Lucas e Max. Red Bull Air Race. Um mês no Porto. Câmara Municipal do Porto. Faculdade de Engenharia da Universidade do Porto. FCT - Fundação para Ciência e Tecnologia (Portugal). Guia Geográfico - Europa. Instituto dos Vinhos do Douro e do Porto. Laboratório de Inteligência Artificial - UP. Universidade do Sul de Santa Catarina. Minha lista de blogs. Theory of Computing Blog Aggregator.

molecularmodelingbasics.blogspot.com

Molecular Modeling Basics: GAMESS, memory and parallel

http://molecularmodelingbasics.blogspot.com/2009/08/gamess-memory-and-parallel_20.html

The "how to" of molecular modeling in education and research. Thursday, August 20, 2009. GAMESS, memory and parallel. The screencast above is a repeat from the last post. In this post I discuss the basics of GAMESS memory requirements. The simplest case is when you are not running in parallel, i.e. the number of processors in GAMESSQ is set to 1, so I discuss this case first. 1 Memory is specified in $system, and the default is 1 mega-word (i.e. 1,000,000 words):. 4 Here is the simplest way to deal with ...

i571.wikispaces.com

Introducing Cheminformatics: Navigating the world of chemical data - Introducing Cheminformatics

http://i571.wikispaces.com/Introducing+Cheminformatics

Skip to main content. Get your brand new Wikispaces Classroom now. And do "back to school" in style. Introducing Cheminformatics: Navigating the world of chemical data. Introducing Cheminformatics: Navigating the world of chemical data. The roots of what we now call cheminformatics began very early in the history of computing: 1950's for statistical models, 1960's for first computer representations. Communications of the ACM, Volume 55 Issue 11, November 2012, Pages 65-75. Chemoinformatics - an introduct...

alchemoinformatics.blogspot.com

alchemoinformatics: Job position: modeling the interaction of genetic and environmental factors in autoimmune diseases

http://alchemoinformatics.blogspot.com/2011/01/job-position-modeling-interaction-of.html

Tuesday, 4 January 2011. Job position: modeling the interaction of genetic and environmental factors in autoimmune diseases. Not exactly drug design (not yet): a grant is available for modeling the interaction of genetic environmental factors in autoimmune diseases. Deadline for application is Jan 11, 12AM Italy timezone. Please send directly an email to Enrico Pieroni if interested ( ep@crs4.it. Subscribe to: Post Comments (Atom). Originally derived from the Old Persian word Kimia. The Horrifying Future...

alchemoinformatics.blogspot.com

alchemoinformatics: May 2011

http://alchemoinformatics.blogspot.com/2011_05_01_archive.html

Saturday, 28 May 2011. PepMMsMIMIC paper is out. Paper now can be accessed from the Nucleic Acid Research website. Subscribe to: Posts (Atom). Originally derived from the Old Persian word Kimia. Meaning gold, later arabized as (Arabic: al-kimi‎), and from the recent word informatics. Is both a philosophy and an ancient practice focused on the attempt to change chemical information into gold. PepMMsMIMIC paper is out. Blue Obelisk Exchange - Questions Feed. Chemical blogspace - BO posts.

alchemoinformatics.blogspot.com

alchemoinformatics: MAISTAS: a tool for automatic structural evaluation of alternative splicing products

http://alchemoinformatics.blogspot.com/2011/04/maistas-tool-for-automatic-structural.html

Tuesday, 19 April 2011. MAISTAS: a tool for automatic structural evaluation of alternative splicing products. MAISTAS: a tool for automatic structural evaluation of alternative splicing products. Matteo Floris 1, Domenico Raimondo 2, Guido Leoni 2, Massimiliano Orsini 1, Paolo Marcatili 2 and Anna Tramontano 3,4. 1 CRS4-Bioinformatics Laboratory, c/o Sardegna Ricerche Scientific Park, Pula, 09010 Cagliari, Italy. Received October 26, 2010. Revision received March 17, 2011. Accepted March 22, 2011. Blue O...

alchemoinformatics.blogspot.com

alchemoinformatics: pepMMsMIMIC paper is out

http://alchemoinformatics.blogspot.com/2011/05/pepmmsmimic-paper-is-out.html

Saturday, 28 May 2011. PepMMsMIMIC paper is out. Paper now can be accessed from the Nucleic Acid Research website. 17 November 2011 at 09:16. PepMMsMIMIC paper is out. The pepMMsMIMIC paper now can be accessed from the Nucleic Acid Research website. Pubblicato da Matteo. Advanced Solvent for Grease Trap. Subscribe to: Post Comments (Atom). Originally derived from the Old Persian word Kimia. Meaning gold, later arabized as (Arabic: al-kimi‎), and from the recent word informatics. PepMMsMIMIC paper is out.

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Paper Cuts

Thursday, 2 June 2011. Test post - please ignore. Just testing the following:. Your browser does not support IFRAMEs. Friday, 20 November 2009. Test post.please ignore. Tuesday, 5 June 2007. A Forensic Study of Fingerprints. I really like the recent work by S. Joshua Swamidass. On comparing binary fingerprints [1], [2]. But the authors don't stop there. They decided to completely nail this question, so they look at other types of similarity measure, and at the bounds on similarity when using a multip...

baoilleach.blogspot.com

Noel O'Blog

Tuesday, 27 February 2018. Calling all students: Google Summer of Code and CSA Trust Grant both happening now! Deadlines are fast approaching for the following:. Open Chemistry Google Summer of Code:. If you're a student and interested in hacking on open source chemistry software (and get paid a bit for the privilege), then get on over to the Google Summer of Code (GSoC) page of the Open Chemistry. Links to this post. Saturday, 3 February 2018. Using those other processors. This year, I've decided it's t...

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