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Rajarshi Guha › Likes

Egon Willighagen
CDK master is enormously shaping up… John++ - http://egonw.tumblr.com/post...
CDK master is enormously shaping up… John++
Egon Willighagen
Wow, the CDK hits a record low number of unit test fails! http://chem-bla-ics.blogspot.nl/2013...
cdkRecordLow.png
Noel O'Boyle
Noel O'Boyle
More (and more) Open Source cheminformatics tookits - http://baoilleach.blogspot.com/2013...
One java toolkit, but it uses a lot of JNI... the actual Java code is very specific... - Egon Willighagen
Noel O'Boyle
Egon Willighagen
John May is now release manager of CDK 1.5.x - http://chem-bla-ics.blogspot.com/2013...
John May is now release manager of CDK 1.5.x
Egon Willighagen
Noel O'Boyle
Andrew Su
pn
pn
A farewell to bioinformatics (2012) http://madhadron.com/?p=263
Hmmm...the old 'everyone else is the problem' argument. - Noel O'Boyle
Noel O'Boyle
You can QSAR that again - Reproducible research with IPython - http://baoilleach.blogspot.com/2013...
You can QSAR that again - Reproducible research with IPython
Heather Piwowar
RT @davidmwessel: Lance Armstrong books moving to the fiction section. h/t @ThemisSal photo http://twitpic.com/bwvhbf
RT @davidmwessel: Lance Armstrong books moving to the fiction section. h/t @ThemisSal photo http://t.co/Lb2aikmI
Noel O'Boyle
Egon Willighagen
chemf: A purely functional chemistry toolkit - http://www.citeulike.org/user...
Journal of Cheminformatics, Vol. 4, No. 1. (2012), 38, doi:10.1186/1758-2946-4-38 BACKGROUND:Although programming in a type-safe and referentially transparent style offers several advantages over working with mutable data structures and side effects, this style of programming has not seen much use in chemistry-related software. Since functional programming languages were designed with referential transparency in mind, these languages offer a lot of support when writing immutable data structures and side-effects free code. We therefore started implementing our own toolkit based on the above programming paradigms in a modern, versatile programming language.RESULTS:We present our initial results with functional programming in chemistry by first describing an immutable data structure for molecular graphs together with a couple of simple algorithms to calculate basic molecular properties before writing a complete SMILES parser in accordance with the OpenSMILES specification. Along the way... - Egon Willighagen
Thanks for sharing. Good to see interest in FP in cheminformatics land. (And they even took a critical look at Ouch, warts and all!) - Orion Jankowski
Jean-Claude Bradley
Mr. Gunn
RT @MikeTaylor: This is a HUGE leap forward for sanity "eLife accepts ANY reasonably formatted reference list" http://rossmounce.co.uk/2012... Cf https://t.co/MhlTccOk
de_maas
Building QSAR models for virtual screening and mutagenicity predictions with Bioclipse-R - http://pele.farmbio.uu.se/bcr...
Egon Willighagen
On Hype, Malpractice, and Scientific Misconduct in Organic Synthesis - http://www.citeulike.org/user...
HCA, Vol. 95, No. 10. (2012), pp. 2052-2062, doi:10.1002/hlca.201200431 Rolf Carlson, Tomas Hudlicky - Egon Willighagen
Noel O'Boyle
A non-random method to improve your QSAR results - works every time! Part II - http://baoilleach.blogspot.com/2012...
Pedro Beltrao
RT @margagual: "Much human potential is lost in the race to publish and become group leaders" Postdocs: Life at the Bottleneck http://sciencecareers.sciencemag.org/career_...
peter murray-rust
#ami2 #opencontentmining An intelligent reader of the PDF STM literature. We achieve the first phase: (alpha) PDF2SVG - http://blogs.ch.cam.ac.uk/pmr...
Impressive work! - Rajarshi Guha
peter murray-rust
Open Access: What is it and what does “Open” mean - http://blogs.ch.cam.ac.uk/pmr...
On one hand, an interesting commentary (and as pertains to getting shouted down by SH...). But as to the ability of someone not in the anointed communities being able to participate and even have an impact: I beg to differ, based on personal experience. - Walt Crawford
Blue Obelisk
Alternative Molecule Generation Implementation using the CDK and Signatures (Some Stuff) - http://gilleain.blogspot.com/2012...
Over the weekend, I cobbled together some components that I've been developing for a while (the past four years in fact) to make a molecule structure generator. As described in recent posts, OMG is one new available solution; now here is a proof-of-concept...
Noel O'Boyle
gilleain
Egon Willighagen
Rich Apodaca
Follow the Money: American Chemical Society Income at a Glance - http://depth-first.com/article...
Noel O'Boyle
Met Egon for the second time yesterday. Last time was in 2006. Looking forward to seeing you again, Egon, in 2018!
Noel O'Boyle
Moving to pastures new, but still in the same field Part II - http://baoilleach.blogspot.com/2012...
Moving to pastures new, but still in the same field Part II
Egon Willighagen
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