Re: [Blueobelisk-discuss] The algorithm and the implementation

2007-08-13 Thread Rajarshi Guha
prototyping painful though, but that's probably not the point with this approach --- Rajarshi Guha [EMAIL PROTECTED] GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE

Re: [Blueobelisk-discuss] CCL: smi23d and patents

2007-09-14 Thread Rajarshi Guha
a paper :( --- Rajarshi Guha [EMAIL PROTECTED] GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE --- A mathematician is a device for turning coffee

Re: [Blueobelisk-discuss] CCL: smi23d and patents

2007-09-14 Thread Rajarshi Guha
it with distance geometry. A pity since SPE is a really elegant algorithm. --- Rajarshi Guha [EMAIL PROTECTED] GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE

[Blueobelisk-discuss] BO dinner in New Orleans

2008-02-16 Thread Rajarshi Guha
Hi, with the NO ACS meeting coming up, I was wondering who's going to be attending and would like to meet up for a BO dinner somewhere. Equally important - does anybody know of a good place in NO for dinner? --- Rajarshi Guha

Re: [Blueobelisk-discuss] BO dinner in New Orleans

2008-04-01 Thread Rajarshi Guha
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 We should probably fix up a time and place to meet. Monday or Tuesday would be good. 6pm? On Apr 1, 2008, at 1:45 PM, richard apodaca wrote: On Feb 16, 2008, at 12:39 PM, Rajarshi Guha wrote: Hi, with the NO ACS meeting coming up, I

[Blueobelisk-discuss] BO meeting in Philly?

2008-07-27 Thread Rajarshi Guha
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Hi, the Philly ACS is coming up and I was wondering if anybody's up for a BO dinner? If so, any suggestions for a place? - --- Rajarshi Guha [EMAIL PROTECTED] GPG Fingerprint: D070

Re: [Blueobelisk-discuss] The Blue Obelisk is challenged: predicting solubility

2008-07-31 Thread Rajarshi Guha
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On Jul 31, 2008, at 9:59 AM, Egon Willighagen wrote: On Thu, Jul 31, 2008 at 3:43 PM, Rajarshi Guha [EMAIL PROTECTED] wrote: Reproducible is definitely a worthy model. But equally important is quality. Surely we aim at the most statistically

Re: [Blueobelisk-discuss] The Blue Obelisk is challenged: predicting solubility

2008-07-31 Thread Rajarshi Guha
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On Jul 31, 2008, at 10:19 AM, Egon Willighagen wrote: On Thu, Jul 31, 2008 at 4:10 PM, Rajarshi Guha [EMAIL PROTECTED] wrote: First need the appropriate structrues See: http://www-jmg.ch.cam.ac.uk/data/solubility/ BTW, the file has 3D

[Blueobelisk-discuss] Ubiquity

2008-08-27 Thread Rajarshi Guha
! --- Rajarshi Guha [EMAIL PROTECTED] GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 --- So the Zen master asked the hot-dog vendor, Can you make me one with everything? - TauZero on Slashdot

Re: [Blueobelisk-discuss] Ubiquity

2008-08-28 Thread Rajarshi Guha
/ubiquity/ which allows you to determine toxicity class for a compound - if you were ever worried about toxic substance on a web page, know you'll now :) (with some caveats!) --- Rajarshi Guha [EMAIL PROTECTED] GPG Fingerprint: D070

Re: [Blueobelisk-discuss] Ubiquity

2008-08-28 Thread Rajarshi Guha
On Aug 28, 2008, at 11:27 AM, Christoph Steinbeck wrote: Rajarshi Guha wrote: But at this point I don't see a way for Ubiquity to know what's out there without my telling it. Oh, I imagine something like if you are putting your script on the web, it will be tagged somehow, identifying

Re: [Blueobelisk-discuss] Blue Obelisk dinner at ACS meeting in Salt Lake City

2009-01-13 Thread Rajarshi Guha
go into the details: Who is going to SLC and would like to join the Blue Obelisk dinner? Count me in As a place recomendation Tucanos (brazilian grill) comes highly recomended :) --- Rajarshi Guha rg...@indiana.edu GPG

[Blueobelisk-discuss] Open Standards in cheminformatics

2009-04-01 Thread Rajarshi Guha
spec Does anybody have any other suggestions? --- Rajarshi Guha rg...@indiana.edu GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 --- Q: What's

Re: [Blueobelisk-discuss] Open Standards in cheminformatics

2009-04-01 Thread Rajarshi Guha
On Apr 1, 2009, at 5:22 PM, Christoph Steinbeck wrote: CML and JCAMP? Aah, of course! --- Rajarshi Guha rg...@indiana.edu GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84

Re: [Blueobelisk-discuss] Open Standards in cheminformatics

2009-04-02 Thread Rajarshi Guha
suggestions, but it looks like it led to a great discussion as well as a very useful clarification of terms. I agree with Egon, it's worth putting up a wiki page summarizing this thread --- Rajarshi Guha rg...@indiana.edu GPG

[Blueobelisk-discuss] Fwd: the story for you

2009-05-18 Thread Rajarshi Guha
that we are like- minded. Our want is to have a positive impact on the flow of data, knowledge, and information in the domain of chemistry, he said. The news of the ChemSpider buyout by the RSC is great news, not only for ChemSpider but the chemistry community in general, Rajarshi Guha, co

Re: [Blueobelisk-discuss] Chemical dictionary

2009-07-12 Thread Rajarshi Guha
___ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss --- Rajarshi Guha rajarshi.g...@gmail.com GPG

[Blueobelisk-discuss] BO dinner in DC?

2009-07-21 Thread Rajarshi Guha
Hi, looks like the time for another BO dinner is coming up. Does anybody have any recommendations/suggestions for a meeting spot? And who'll be there? --- Rajarshi Guha rajarshi.g...@gmail.com GPG Fingerprint: D070 5427 CC5B

[Blueobelisk-discuss] BO dinner places

2009-08-03 Thread Rajarshi Guha
) --- Rajarshi Guha rajarshi.g...@gmail.com GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 --- Q: What's polite and works for the phone company? A: A deferential operator

[Blueobelisk-discuss] BO dinner set up on Wed 19th Aug, 7:30pm

2009-08-10 Thread Rajarshi Guha
I've made reservations for 8 at PS7 on Wed 19th Aug, 7:30pm. I've updated the page at http://blueobelisk.sourceforge.net/wiki/Fall_ACS_Conference_in_Washington_D.C --- Rajarshi Guha rajarshi.g...@gmail.com GPG Fingerprint: D070

Re: [BlueObelisk-discuss] Dinner at upcoming ACS SF meeting

2010-02-05 Thread Rajarshi Guha
St. Rajarshi Guha| NIH Chemical Genomics Center http://www.rguha.net | http://ncgc.nih.gov CChheecckk yyoouurr dduupplleexx sswwiittcchh

Re: [BlueObelisk-discuss] Where to meet for the Blue Obelisk Dinner in SF?

2010-03-08 Thread Rajarshi Guha
-- Rajarshi Guha NIH Chemical Genomics Center -- Download Intel#174; Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance

Re: [BlueObelisk-discuss] Distributing Blue Obelisk Propaganda at ACS

2010-08-10 Thread Rajarshi Guha
On Aug 10, 2010, at 2:44 PM, Geoffrey Hutchison ge...@geoffhutchison.net wrote: On Aug 10, 2010, at 8:06 AM, Egon Willighagen wrote: I will bring along printed posters of Bioclipse... Chris, shall we bring some (old) prints of CDK News too? Any idea how many we should print/bring? I

Re: [BlueObelisk-discuss] [FYI] Java API for PubChem

2011-01-14 Thread Rajarshi Guha
published 6 January 2011, 10.1093/ bioinformatics/btq715 Nice. - Anything to avoid the nightmare that is PUG! Rajarshi Guha| NIH Chemical Genomics Center http://www.rguha.net | http://ncgc.nih.gov

Re: [BlueObelisk-discuss] [FYI] Java API for PubChem

2011-01-14 Thread Rajarshi Guha
W3C has essentially indicated that SOAP is dead/dying) -- Rajarshi Guha NIH Chemical Genomics Center -- Protect Your Site and Customers from Malware Attacks Learn about various malware tactics and how to avoid them

Re: [BlueObelisk-discuss] Questions and answers for compchem problems (?Shapado)

2011-06-05 Thread Rajarshi Guha
, albeit in a clunky way? -- Rajarshi Guha NIH Chemical Genomics Center -- Simplify data backup and recovery for your virtual environment with vRanger. Installation's a snap, and flexible recovery options mean your data is safe

[BlueObelisk-discuss] BO dinner at the Fall ACS in Denver

2011-08-15 Thread Rajarshi Guha
Hi, with the Fall ACS coming up in two weeks, are there any BO'ers (or BO'ers to be) who'd like to meet up for dinner? If so, could somebody with edit permissions set up a page on the BO wiki to list interested people. Also, suggestions for a dinner venue in Denver would be welcome -- Rajarshi

Re: [BlueObelisk-discuss] BO dinner at the Fall ACS in Denver

2011-08-15 Thread Rajarshi Guha
give you access On 15 August 2011 16:57, Rajarshi Guha rajarshi.g...@gmail.com wrote: Hi, with the Fall ACS coming up in two weeks, are there any BO'ers (or BO'ers to be) who'd like to meet up for dinner? If so, could somebody with edit permissions set up a page on the BO wiki to list

Re: [BlueObelisk-discuss] BO dinner at the Fall ACS in Denver

2011-08-15 Thread Rajarshi Guha
Society of Chemistry Phone: +1 (919) 201-1516 SMS: +1 (919) 336-5622 Fax: +1 (509)-275-6696 Email: willia...@rsc.org From: Rajarshi Guha [rajarshi.g...@gmail.com] Sent: Monday, August 15, 2011 11:57 AM To: BlueObelisk-Discuss Subject: [BlueObelisk

Re: [BlueObelisk-discuss] Mini Blue Obelisk meeting at 5th Meeting on U.S. Government Chemical Databases and Open Chemistry?

2011-08-19 Thread Rajarshi Guha
://p.sf.net/sfu/wandisco-d2d-2 ___ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss -- Rajarshi Guha NIH Chemical Genomics Center

[BlueObelisk-discuss] BO meeting at ACS, San Diego?

2012-03-18 Thread Rajarshi Guha
Hi everybody, are then any BO'ers planning to be at the ACS in San Diego next week? If so is anybody in a meetup? (Monday or Tuesday nights would be good) -- Rajarshi Guha | http://blog.rguha.net NIH Center for Advancing Translational Science

Re: [BlueObelisk-discuss] BO meeting at ACS, San Diego?

2012-03-23 Thread Rajarshi Guha
Tuesday is fine for me, but I can join only After 8:30pm Rajarshi Guha [http://rguha.net] On Mar 23, 2012, at 10:47 AM, Craig James cja...@emolecules.com wrote: Regarding a meet-up dinner in San Diego ... only four have indicated they can make it, and now it turns out my mother is driving

Re: [BlueObelisk-discuss] dinner at ACS meeting in New Orleans?

2013-03-06 Thread Rajarshi Guha
the full report. http://p.sf.net/sfu/symantec-dev2dev ___ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss -- Rajarshi Guha | http://blog.rguha.net NIH Center

Re: [BlueObelisk-discuss] dinner at ACS meeting in New Orleans?

2013-04-02 Thread Rajarshi Guha
https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss -- Rajarshi Guha | http://blog.rguha.net NIH Center for Advancing Translational Science -- Own the Future-Intel(R) Level Up Game Demo Contest 2013 Rise

Re: [BlueObelisk-discuss] dinner at ACS meeting in New Orleans?

2013-04-03 Thread Rajarshi Guha
wrote: On Tue, Apr 2, 2013 at 1:41 PM, Rajarshi Guha rajarshi.g...@gmail.com wrote: Any suggestions on where and when to meet? My vote is 7:45pm, at the Convention Center I think I am expected to show up at the Sci-Mix meeting that night with two posters... I would join around 10pm

Re: [BlueObelisk-discuss] Blue Obelisk at ACS Boston

2015-05-27 Thread Rajarshi Guha
-- ___ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss -- Rajarshi Guha | http://blog.rguha.net NIH Center for Advancing Translational Science

Re: [BlueObelisk-discuss] Blue Obelisk at ACS Boston

2015-08-17 Thread Rajarshi Guha
Be there in a a few minues On Mon, Aug 17, 2015 at 6:10 PM, Noel O'Boyle baoille...@gmail.com wrote: Just spoke to Marcus - other plans. I'm over near the CINF rooms if you want to meet up. On 17 August 2015 at 18:07, Rajarshi Guha rajarshi.g...@gmail.com wrote: Yes, I'm hungry On Mon

Re: [BlueObelisk-discuss] Twitter account

2016-03-07 Thread Rajarshi Guha
eting and RT-ing. > Sounds good to me -- Rajarshi Guha | http://blog.rguha.net NIH Center for Advancing Translational Science -- Transform Data into Opportunity. Accelerate data analysis in your applications with Intel

Re: [BlueObelisk-discuss] owner/operator of online web service for CDK?

2016-08-29 Thread Rajarshi Guha
eobelisk-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss > > -- Rajarshi Guha | http://blog.rguha.net NIH Center for Advancing Translational Science -- __

Re: [BlueObelisk-discuss] owner/operator of online web service for CDK?

2016-08-30 Thread Rajarshi Guha
gt;> Yes, I can confirm that we have been hosting this for some time. We > used it in the past, but I dot think we are using it anymore. I would be > happy to continue hosting an updated version. > >>> > >>> Ola > >>> > >>> > >>> On

Re: [BlueObelisk-discuss] Software for ligands

2016-08-18 Thread Rajarshi Guha
; -- > > ___ > Blueobelisk-discuss mailing list > Blueobelisk-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listin