community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> ___
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> cdk-u...@lists.sourceforge.net
> https://lists.sourceforge.net/lists/l
pdating the instance in two weeks when I'm
> visiting his lab.
> >>
> >> Egon
> >>
> >>
> >> On Tue, Aug 30, 2016 at 10:21 AM, Ola Spjuth
> wrote:
> >>>
> >>> Hi,
> >>>
> >>> Yes, I can confirm that we have b
appy
>> to continue hosting an updated version.
>>
>> Ola
>>
>>
>> On 30 aug. 2016, at 03:04, Rajarshi Guha wrote:
>>
>> I think Ola Spjuth was/is hosting this.
>>
>> The code is a set of REST services described at http://rest.rguha.net -
is better to take what answer we get.
>
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>
>
>
> --
>
> ___
> Blueobelisk-discuss mailing lis
-
>
> ___
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> Blueobelisk-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/blu
pado people are missing in action, and my login no longer works,
> that (as Rich predicted) is a lost platform at this moment...
>
> Is everyone OK with that? Please let me know if you like access to the
> account too, so that others can help with the tweeting and RT-ing.
>
Sounds good t
Be there in a a few minues
On Mon, Aug 17, 2015 at 6:10 PM, Noel O'Boyle 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 wrote:
> > Yes, I'm hungry
> >
&g
Yes, I'm hungry
On Mon, Aug 17, 2015 at 5:44 PM, Noel O'Boyle wrote:
> Anyone up for dinner before Sci-Mix?
>
> On 17 August 2015 at 15:13, Marcus D. Hanwell wrote:
> > Will there be? Too much travel, but I would love to join if there is one.
> >
> > On
ts.
>
> Andy Lang
>
>
>
> --
>
> ___
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> Blueobelisk-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
>
>
--
Rajarshi Guha | http://blog.
te:
> > On Tue, Apr 2, 2013 at 1:41 PM, Rajarshi Guha
> 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
Oops. Yes Monday
On Tue, Apr 2, 2013 at 7:54 AM, Noel O'Boyle wrote:
> Is that Monday? Either way. Sounds good.
>
> On 2 April 2013 12:41, Rajarshi Guha wrote:
>> Any suggestions on where and when to meet? My vote is
>>
>> 7:45pm, at the Convention Center
>&
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> https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
--
Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science
; endpoint security space. For insight on selecting the right partner to
> tackle endpoint security challenges, access the full report.
> http://p.sf.net/sfu/symantec-dev2dev
> ___
> Blueobelisk-discuss mailing list
> Blueobelisk-discuss@lists.
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 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 down from
> S
orthwest National Laboratory
>
> 902 Battelle Boulevard
>
> P.O. Box 999, MSIN K8-91
>
> Richland, WA 99352 USA
>
>
>
>
> I just subscribed to the list
>
>
> On Tue, Mar 20, 2012 at 9:18 AM, Craig James wrote:
>>
>> I'm not going to be a
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 Sc
, and more. Splunk takes this
> data and makes sense of it. IT sense. And common sense.
> http://p.sf.net/sfu/splunk-novd2d
> ___
> Blueobelisk-discuss mailing list
> Blueobelisk-discuss@lists.sourceforge.net
> https://list
---
> Get a FREE DOWNLOAD! and learn more about uberSVN rich system,
> user administration capabilities and model configuration. Take
> the hassle out of deploying and managing Subversion and the
> tools developers use with it. http://p.sf.net/sfu/wandisco-d2d-2
> __
> ChemSpider, Royal 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 11:5
give you access
>
> On 15 August 2011 16:57, Rajarshi Guha 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 se
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 welcom
But, doesn't the CCL fulfil this need, 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 s
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. Understand
mal
Patrick Griffin
>> Bioinformatics 2011 published 6 January 2011, 10.1093/
>> bioinformatics/btq715
Nice. - Anything to avoid the nightmare that is PUG!
----
Rajarshi Guha| NIH Chemical Genomic
On Aug 10, 2010, at 2:44 PM, Geoffrey Hutchison 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 mean, I think 20-30 p
ASAP...
>
> Egon
>
> --
> Post-doc @ Uppsala University
> Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg
> Homepage: http://egonw.github.com/
> Blog: http://chem-bla-ics.blogspot.com/
> PubList: http://www.citeu
This is a good idea - but the problem is that usually we need to make
some form of reservation, so we need to know who's coming ahead of
time. One possibility is to book a whole, say, bar or room. But that
needs money, so it's unlike
Hi, the Boston ACS is coming up, so it's time for another BO dinner.
Who's interested? And any suggestions on places?
For time, I was thinking Monday evening after Harrys' Party
--
Rajarshi Guha
NIH Chemical
> Download Intel® Parallel Studio Eval
> Try the new software tools for yourself. Speed compiling, find bugs
> proactively, and fine-tune applications for parallel performance.
> See why Intel Parallel Studio got high marks during beta.
> http://p.sf.net/sfu/intel-sw-dev
> __
2
New Montgomery St.
----
Rajarshi Guha| NIH Chemical Genomics Center
http://www.rguha.net | http://ncgc.nih.gov
--
On Thu, Feb 4, 2010 at 1:20 PM, Noel O'Boyle wrote:
> Sounds good. I note that Harry's Party is on the Monday 5:30 - 7:30pm
> (according to Rajarshi) so we could meet there and head for dinner for
> example.
After Harrys' party is good
--
Rajarshi Guha
NIH
of the BO paper are actually in the
context of OpenBabel, which doesn't have a specific paper to cite :)
----
Rajarshi Guha| NIH Chemical Genomics Center
http://www.rguha.net | http://ncgc.nih.gov
-
Warren passed away a few days ago
https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=ind0911&L=CCP4BB&T=0&F=&S=&P=36074
--
Rajarshi Guha
NIH Chemical Genomics Center
--
Let Crystal Reports handle
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
GPG Fingerprint: D070 5427 CC5B
On Mon, Aug 3, 2009 at 8:09 AM, Greg Landrum wrote:
> Hi Rajarshi,
>
> I think I missed the post where the date of the dinner was announced.
> Can you please re-post?
It'll be on Wednesday, 19th August
7 or Jaleo)
---
Rajarshi Guha
GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84
---
Q: What's polite and works for the phone company?
A: A defer
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
GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1
nter the BlackBerry Developer Challenge. See
> full prize
> details at: http://p.sf.net/sfu/Challenge
> ___
> Blueobelisk-discuss mailing list
> Blueobelisk-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/blueob
a look at
http://www.tug.org/texshowcase/ (Portugese PT)
---
Rajarshi Guha
GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84
---
Q: What's poli
gs didn't feel quite right." In
discussions with RSC, however, "it was clear 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
oping for some
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
GPG Fin
On Apr 1, 2009, at 5:22 PM, Christoph Steinbeck wrote:
> CML and JCAMP?
Aah, of course!
---
Rajarshi Guha
GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9
spec
Does anybody have any other suggestions?
---
Rajarshi Guha
GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84
---
Q: What's polite and work
Wednesday evening.
>
> Before we 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 :)
---
Rajarsh
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
>
atics.indiana.edu/~rguha/code/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 &
of Ubiquity is just plain cool!
---
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 ev
Other databases?
---
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?"
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
On Jul 31, 2008, at 10:47 AM, Egon Willighagen wrote:
> On Thu, Jul 31, 2008 at 4:37 PM, Rajarshi Guha <[EMAIL PROTECTED]>
> wrote:
>>> http://www-jmg.ch.cam.ac.uk/data/solubility/
>>>
>>> BTW, the file ha
-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
-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.
>
//dx.doi.org/10.1021/mp7000878
[2] http://dx.doi.org/10.1021/mp070030+
- -------
Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84
-
-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 Finger
clash with the ChemDB database hosted at UC Irvine -
any chance of changing the name?
- ---
Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: D070 5427 CC5B 7938 929C DD1
5 pm - 7 pm.
If Tuesday is a preferred day, then one solution would be to meet at
the CINF reception (maybe at 7:30pm) and then go for dinner from there?
- -------
Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: D070 5427 CC5B
-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 meetin
d not the lowest energy 3D
structure.
There's also a web form available at http://www.chembiogrid.org/
cheminfo/threed/d3
- ---
Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: D070 5427 CC5
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
On Oct 25, 2007, at 9:16 AM, Noel O'Boyle wrote:
> Dear all,
>
> Anyone else going to the New Orleans ACS? I note that the deadline for
> COMP submissions is this week, and CINF next week.
I'll be there
---
r can be,
thus removing ambiguities in the current SMILES spec.
---
Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE
---
ence community be more worried? Smallpox might
be a little more worrisome than VX :-/
---
Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7
e out online on March 6th, 2007. If they filed after
that, is such an application valid?
It's easy to change the code to consider higher order moments, at the
expense of time efficiency. But would that make it sufficiently
different?
--
Autodock and Dock (OSS?). If it's pharmacophores, the CDK can do
searchs - so contribution to pharmacophore discovery code would be nice.
An OSS version of GRID would be very handy though
---
Rajarshi Guha <[EMAIL PROTE
a structure).
WSDL is at http://rguha.ath.cx:8080/threed/services/Coord3D?wsdl and
Javadoc is at http://cheminfo.informatics.indiana.edu/~rguha/ws/
threed/api/
---
Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: 0CCA 8EE2 2EE
mercial side of
> their patent.
We may just pull out the SPE code and replace it with distance
geometry. A pity since SPE is a really elegant algorithm.
---
Rajarshi Guha <[EMAIL P
think things through.
I'll be sending another message to CCL in a bit.
Sheesh, and all we did was implement an algorithm from a paper :(
---
Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 0
Open Access gets more attention!
http://yro.slashdot.org/article.pl?sid=07/09/04/1341248
---
Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B8
r' language. That is, have everything as
a C library and provide wrappers (ala SWIG)
It would make prototyping painful though, but that's probably not the
point with this approach
---
Rajarsh
ganisation
> in Chemistry.
>
> Please let me know if you want to join the BlueObelisk meeting and
> which
> dates are ok with you.
I'll be there the whole week, so any day is fine for me
-------
Rajarshi Guha <[EMAIL
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