Dear Jonas,
I did not receive your email directly, but as the one who made the
recent BODR releases, I do feel obliged to respond; if you are angry
at the BODR development, I take that personally. That's fine, but I
was not aware that I had let you down.
On 30 Jul 2007 14:34:21 +0100, Dr P.
Hi all,
I have been cooking up a RDF provider service [1], and can easily add
RDF bits from external sources. If you run a webservice and provide,
or interested in providing, RDF interface to your database, please let
me know. The InChI is used as common identifier.
Egon
Hi all,
We have all seen OSRA, the GPL-ed library to convert images to
connectivity tables. My GSoC student wrote up an extensive blog about
his experiences with it (all comments to any of his blogs are much
appreciated):
On 9/4/07, Rajarshi Guha [EMAIL PROTECTED] wrote:
Open Access gets more attention!
http://yro.slashdot.org/article.pl?sid=07/09/04/1341248
Go Peter!
Egon
--
http://chem-bla-ics.blogspot.com/
-
This SF.net email is
On Jan 30, 2008 2:13 PM, Carsten Niehaus [EMAIL PROTECTED] wrote:
If you give me a thumbs up I will changes the Perl-script to change this.
Looks fine to me.
Please update the changelog for the things you changed.
Egon
--
http://chem-bla-ics.blogspot.com/
On Thu, Feb 21, 2008 at 12:08 AM, Peter Murray-Rust [EMAIL PROTECTED] wrote:
I am starting to work with Geoscience Australia who need to capture
isotope information in CML and I was very grateful that I could point to
the BODR for elements. Many thanks Daniel and anyone else who helped.
Hi all,
I have just released BODR 8, which is a quick bug fix version of BODR
7 I released yesterday. Here are the changes:
Release version 8 2008-03-02
* Uses CML 2.5, with two tweaks: missing Rg and Ds; allow
scalar inside isotope
* Fixes the distcheck errors: correct
On Mon, Nov 12, 2007 at 9:44 AM, Rzepa, Henry [EMAIL PROTECTED] wrote:
For this to work, can I ask as many of you as have the time to consider
making available a FOAF entry. These are being collected at
http://blueobelisk.sourceforge.net/wiki/Members
where you can see three entries
FYI. Please reply to the Jmol users mailing list.
Egon
-- Forwarded message --
From: Bob Hanson
Date: Mon, Mar 17, 2008 at 1:54 PM
Subject: [Jmol-users] future Jmol questions
To: [EMAIL PROTECTED]
Jmol users,
I'm ready to tackle two big Jmol feature requests:
1) automatic
for Obelisk...
n backends: 1
Friend's project: Egon Willighagen (see http://www.blueobelisk.org/)
Friend's project: Henry Rzepa (see http://www.blueobelisk.org/)
Friend's project: Rajarshi Guha (see http://www.blueobelisk.org/)
Friend's project: Jerome Pansanel (see http://www.blueobelisk.org/)
Friend's
On Mon, Mar 31, 2008 at 3:13 AM, Egon Willighagen
[EMAIL PROTECTED] wrote:
Meanwhile, I have been working on a FOAFdigger
... which you can download from SVN (GPL3):
https://blueobelisk.svn.sourceforge.net/svnroot/blueobelisk/foafdigger/trunk
Egon
--
http://chem-bla-ics.blogspot.com
On Mon, Apr 14, 2008 at 6:23 AM, Vlad [EMAIL PROTECTED] wrote:
I'm a principal developer JMolEditor
(http://sf.anu.edu.au/~vvv900/cct/appl/jmoleditor/index.html) and I would
like to ask a
permission to be able to edit blueobelisk wiki pages.
Might you please add the license information to
On Thu, May 1, 2008 at 8:47 PM, Geoffrey Hutchison [EMAIL PROTECTED] wrote:
Here's something to consider for the data repository. There's now a much
more complete and systematic analysis of covalent radii -- just published:
Covalent radii revisited
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 sound *and* most predictive
model. But anyone can do that.
You're right that given the small training
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 coordinates, and look at the first entry, the
planar napthol:
1-Naphthol
MOE2005 3D
On Thu, Jul 31, 2008 at 4:19 PM, Egon Willighagen
[EMAIL PROTECTED] 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 coordinates, and look at the first
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 has 3D coordinates, and look at the first entry, the
planar napthol:
Hmm, where did they come from? They can't be CCDC structures (?). If not,
how were they
Hi Norman,
On Thu, Feb 12, 2009 at 5:04 PM, Norman L Reitzel nreit...@swbell.net wrote:
I'm looking for a MOL/SDF tool that I can compile/run/fix on *nix,
specifically linux but I also am coerced to support Solaris platforms.
MDL molfiles can be edited with JChemPaint and Bioclipse2 (which
On Fri, Feb 13, 2009 at 4:42 AM, Geoffrey Hutchison
ge...@geoffhutchison.net wrote:
No, it's not even spring yet. (Although it has been very warm here in
Pittsburgh.)
But it's close to time for Google Summer of Code. Over the last few
years, we have been reasonably successful with chemistry
Hi Johan,
On Fri, Feb 13, 2009 at 9:18 AM, Johan Henriksson
jo...@student.chalmers.se wrote:
I'm half through my phd at karolinska institutet
Nice! Not too far from several other Blue Obelisk members...
doing c.elegans
(totally not molecules). background in mechanical engineering and math.
On Thu, Apr 2, 2009 at 10:09 AM, Daniel Leidert
daniel.leidert.s...@gmx.net wrote:
Rajarshi Guha wrote:
Hi, while working on a presentation, I was wondering: are there any
open standards in cheminformatics? Standard may be too strong a term -
an alternative might be to ask if there are any
On Thu, Apr 2, 2009 at 1:35 PM, Jean-Claude Bradley
jeanclaude.brad...@gmail.com wrote:
I second Christoph - JCAMP-DX is an open standard that could do a lot more
good in the chemistry community if the word gets spread more about its
utility
Let's summarize this in the BlueObelisk wiki, and
On Thu, Apr 2, 2009 at 4:05 PM, Craig James craig_ja...@emolecules.com wrote:
Egon Willighagen wrote:
Let's summarize this in the BlueObelisk wiki, and annotate things with
homepage, mailing list, etc.
It's always good to define our terms.
Open definition:
- Public participation
On Mon, May 18, 2009 at 10:11 AM, Noel O'Boyle baoille...@gmail.com wrote:
Not to discourage you, but several (if not the majority) of the
references to the BO paper are by people trying to find a citation for
OpenBabel. I am hoping that this problem will eventually be resolved
:-)
Sure. But
Hi all,
I'm giving a presentation at the GDCh meeting in Frankfurt on Monday
morning, and have time in the afternoon to talk about CDK, Bioclipse
and/or the Blue Obelisk movement. Or about Open Data, Open Standards
and Open Source in chemoinformatics.
If you happen to be around the Frankfurt
Hi Duncan,
On Mon, Sep 7, 2009 at 1:22 PM, Duncan Hullduncan.h...@cs.man.ac.uk wrote:
The XML summer school which returns this year at St. Edmund Hall,
Oxford from 20th-25th September 2009. As always, it's packed with
high quality technical XML training for every level of expertise,
from the
On Sat, Nov 7, 2009 at 8:28 AM, Peter Murray-Rust pm...@cam.ac.uk wrote:
I will also think about physical Blue Obelisk - any suggestions would be
appreciated.
I was wondering about that too... he has been awarded a Blue Obelisk
yet, has he?
Egon
--
Post-doc @ Uppsala University
Homepage:
Hi Ganesh!
On Tue, Nov 10, 2009 at 5:34 AM, Peter Murray-Rust pm...@cam.ac.uk wrote:
This is to introduce Ganesh (copied) who has developed an Open Source
framework for computational chemistry (MeTA Studio). Ganesh presented this
at the Australasian eResearch conference and it's a wide-ranging
On Tue, Nov 10, 2009 at 11:48 AM, Peter Murray-Rust pm...@cam.ac.uk wrote:
Thanks - I will show this if we have time. (The msg was primarily aimed at
people actually here but this is fun...)
Yes, locational boundaries disappear... :)
Egon
--
Post-doc @ Uppsala University
Homepage:
On Tue, Nov 10, 2009 at 12:38 PM, Ganesh V tovgan...@gmail.com wrote:
Thanks for your mails. Yup I would like to join the community and also
would like MeTA Studio to be included in the Blue Obelisk category.
Great! Welcome :)
Have subscribed to the BO mailing list... does this enable me to
On Tue, Nov 10, 2009 at 1:21 PM, Noel O'Boyle baoille...@gmail.com wrote:
Only an admin can create an account. I'll contact you off list with a
username and password
Thanx! I did not remember how this was done...
Egon
--
Post-doc @ Uppsala University
Homepage: http://egonw.github.com/
Hi all,
again grant writing is blocked by that nasty writers block
phenomenon... (well, still have a few hours before deadline...)
There is something called StackOverflow, and the beta of that is free
to use. Not Open, though. Consider it sort of a MS-Windows or MS-Word
on which we build. I like
On Fri, Dec 11, 2009 at 10:44 AM, Peter Murray-Rust pm...@cam.ac.uk wrote:
The intention of all the BO contributors of code and specs is to make them
available, and re-usable without inappropriate restrictions. There is no
intention to restrict fields of endeavour or people or organizations.
Hi all,
in reply to the other thread... one thing we seem to agree on, is that
standards cannot be Open or not... something is a standard or not, and
this is decided by the uptake really...
Instead, what the discussion was really about is: Open Specifications.
Shall we rename ODOSOS to: Open
Hi all,
there are a three questions on the BOx that have a bounty of 100
points... if you give the best answer, you both boost your karma and
help the community...
Egon
-- Forwarded message --
From: Blue Obelisk Exchange i...@blueobelisk.stackexchange.com
Date: Sun, Dec 27, 2009
On Tue, Feb 16, 2010 at 9:41 AM, Peter Murray-Rust pm...@cam.ac.uk wrote:
I do not see a requirement that anyone can take the specification and
redistribute modified versions as useful. That is what has led to some of
the proliferation of incompatibilities that we already have
Quite so. But at
On Tue, Feb 16, 2010 at 5:23 PM, Peter Murray-Rust pm...@cam.ac.uk wrote:
On Tue, Feb 16, 2010 at 3:23 PM, Daniel Zaharevitz zahar...@mail.nih.gov
wrote:
One of the most valuable sets of specifications is the IETF drafts. They
have no legal force but they are explorations of whether a
On Fri, Feb 19, 2010 at 3:06 PM, Peter Murray-Rust pm...@cam.ac.uk wrote:
This does not mean that there is a universal absolute right to absolute
modification, but that the process of modification should be formalized.
Within that some things will be permitted or encourgaed and others will be
On Fri, Feb 19, 2010 at 3:40 PM, Andrew Dalke da...@dalkescientific.com wrote:
On Feb 19, 2010, at 9:23 AM, Egon Willighagen wrote:
Freedom to redistribute and modify is used in Open Source to make that
a non-issue. (just saying ... I think people understand where I'm
getting at :)
You
On Fri, Feb 19, 2010 at 6:04 PM, Craig James craig_ja...@emolecules.com wrote:
My posting to BO and OB earnestly requesting help with the SMILES aromaticity
definition got ... zero replies on this forum, and one on OpenBabel, from
Geoff.
Aromaticity is a really nasty topic... I might have
Konstantin,
On Sat, Mar 6, 2010 at 2:17 PM, Konstantin Tokarev annu...@yandex.ru wrote:
We therefore have some experience of OOXML documents. We use CML as the
native data structure within the DOCX and have a schema that validates it.
We'd like to help make sure that - as far as possible -
On Wed, Mar 31, 2010 at 11:29 AM, Peter Murray-Rust pm...@cam.ac.uk wrote:
I believe that it would be very valuable to have commodity QM code(s) that
are Open [libre, NOT gratis] and can be used by scientists who want common
calculations such as ground state geometries and energies and
the StackExchange
engine to Shapado...
I very much like to see the old data ported to the Shapado subdomain I
just set up: http://blueobelisk.shapado.com/
Very much looking forward to hearing from you,
with kind regards,
Egon Willighagen
0.http://en.wikipedia.org/wiki/Blue_Obelisk
1.http
Hej Noel,
On Wed, Mar 31, 2010 at 5:07 PM, Noel O'Boyle baoille...@gmail.com wrote:
u...@ubuntu904desktop:~/Tools/cinfony$ apt-cache search mpqc
libopenbabel-dev - Chemical toolbox library (development files)
libopenbabel3 - Chemical toolbox library
gabedit - graphical user interface to Ab
On Wed, Mar 31, 2010 at 6:19 PM, Peter Murray-Rust pm...@cam.ac.uk wrote:
The point I am trying to make is that I am suggesting the BO try to make it
easy for chemists, not Linux / Ubuntu / Debian experts,
Apt-get is a package management system. It takes care of dependencies.
Together with rpm
On Wed, Mar 31, 2010 at 6:19 PM, Peter Murray-Rust pm...@cam.ac.uk wrote:
Is there a way the BO can help?
A long time ago, when live bootable CD we're new and novel, I played
with a Debian (or Ubuntu?) Live CD with Blue Obelisk software. Some of
it was prepackaged, other was not. Users would
On Wed, Mar 31, 2010 at 6:52 PM, Peter Murray-Rust pm...@cam.ac.uk wrote:
On Wed, Mar 31, 2010 at 6:46 PM, Egon Willighagen
This is why I mentioned earlier in this thread, and several times in
the past, that it is important that BO tools get adopted by (Linux)
distributions (I am not aware
Hi all,
On Wed, Mar 31, 2010 at 12:09 PM, Egon Willighagen
egon.willigha...@gmail.com wrote:
I very much like to see the old data ported to the Shapado subdomain I
just set up: http://blueobelisk.shapado.com/
This transition is currently in progress. It will take a while, as it
seems
Hi all,
On Wed, Mar 31, 2010 at 8:50 PM, Egon Willighagen
egon.willigha...@gmail.com wrote:
On Wed, Mar 31, 2010 at 12:09 PM, Egon Willighagen
egon.willigha...@gmail.com wrote:
I very much like to see the old data ported to the Shapado subdomain I
just set up: http://blueobelisk.shapado.com
Hi all,
a long time ago, the CDK came with a number of command line
utilities... a 'babel' alternative, descriptor calculator, format
guesser, etc:
http://cdk.svn.sf.net/viewvc/cdk/cdk-clapps/trunk/src/main/org/openscience/cdk/applications/
These command line utilities are useful to enrich your
Hi Noel,
On Tue, Apr 20, 2010 at 10:13 AM, Noel O'Boyle baoille...@gmail.com wrote:
I want to bring the new BlueObelisk QA site to the attention of the
members of this list: http://blueobelisk.shapado.com/
Please help answer questions such as:
(1) What skills/background is necessary to
Hi Christian,
On Wed, Apr 21, 2010 at 12:14 PM, Noel O'Boyle baoille...@gmail.com wrote:
Do you mean a validation test set? I don't think there is any standard set.
You could take a look at the test suites of the various BO projects
(OpenBabel, CDK, RDKit, even JOELib) and put one together.
2010/4/25 Konstantin Tokarev annu...@yandex.ru:
Your configure script doesn't fail if xsltproc is missing, only warning is
shown
Please file as bug report at http://sf.net/projects/bodr
Egon
--
Post-doc @ Uppsala University
Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg
On Tue, May 18, 2010 at 1:23 PM, Jean-Claude Bradley
jeanclaude.brad...@gmail.com wrote:
Thanks Peter - this is helpful. What software packages currently support
the ontology you describe?
The CDK has CMLReact support (thanx for asking :).
Egon
--
Post-doc @ Uppsala University
Hi all,
I though this was nice news:
-- Forwarded message --
From: Stephen Todd st...@accelrys.com
Date: Tue, May 25, 2010 at 1:23 PM
Subject: Jmol viewer in Accelrys Pipeline Pilot for viewing materials
To: jmol-developers-ow...@lists.sourceforge.net
FYI
Congrats to Bob and the others!
-- Forwarded message --
From: Robert Hanson hans...@stolaf.edu
Date: Fri, Jun 11, 2010 at 2:35 PM
Subject: [Jmol-users] Jmol 12.0.RC19 released
To: jmol-us...@lists.sourceforge.net
Thank you, Nico, for releasing 12.0.RC19. I know the idea of
at the time. When I made the release last month, I
already planned to bring up relicensing as CC0, but been too busy and
forgot.
There should be no concept of
owner, though you should attribute the authorship.
The current copyright owners are:
Geoff Hutchinson
Carsten Niehaus
Egon Willighagen
Jörg
On Thu, Jun 17, 2010 at 9:30 AM, Peter Murray-Rust pm...@cam.ac.uk wrote:
I would prefer not to use the phrase copyright owner unless it is clear
what is being copyrighted. You cannot formally copyright the data (although
people do). You can copyright the database under European law though I
Hi Jordan,
On Thu, Jun 17, 2010 at 5:03 PM, Jordan Mantha jordan.man...@gmail.com wrote:
Have you guys considered using Planet as a Chemistry blogspace
aggregator? It's pretty easy to setup and scales well. Ubuntu[1],
GNOME[2], and Debian[3] are some common examples that I know of.
We used to
is in XHTML+RDFa,
the source is also available on GitHub (well, you really download the
source code anyway), allowing people to happily fork, make changes,
and perhaps make the page as triple-dense as is possible.
Hoping to have informed you well,
with kind regards from Uppsala,
Egon Willighagen
On Wed, Jul 21, 2010 at 4:27 PM, Noel O'Boyle baoille...@gmail.com wrote:
How about asking on the CCL in advance? Or posting on your blogs?
And via the social networks... Blue Obelisk eXchange, Friend Feed
rooms, more blogs, mailing lists for particular conferences... I'll
try to remember to
On Wed, Jul 21, 2010 at 5:13 PM, David Wild djw...@indiana.edu wrote:
Alternative would be to *not* publicize the dinner, but to print up some
leaflets to leave outside the CINF and COMP rooms.
But then we no longer have the actual goal of the dinner in mind...
Which is to get new people to
Hi all,
there was some talk recently about Blue Obelisk software available as
Blue Obelisk / Debian packages...
This morning I had trouble waking up, so hacked up a metapackage, so
that you can now do:
sudo add-apt-repository ppa:egonw
sudo aptitude install blueobelisk
Ideas, feature requests,
On Sat, Jul 24, 2010 at 2:31 PM, Egon Willighagen
egon.willigha...@gmail.com wrote:
there was some talk recently about Blue Obelisk software available as
Blue Obelisk / Debian packages...
Ummm... Ubuntu / Debian packages, of course :)
Egon
--
Post-doc @ Uppsala University
Proteochemometrics
On Sun, Aug 1, 2010 at 5:00 AM, Andrew Dalke da...@dalkescientific.com wrote:
On Jul 31, 2010, at 12:30 AM, Egon Willighagen wrote:
some legal framework kicks in to overcome this problem...
I'm pretty sure it works something like that with
copyright on books too... not?
Not.
Orphan works
Dear Gert,
On Wed, Aug 4, 2010 at 10:00 AM, Gert Thijs gert.th...@silicos.com wrote:
Silicos is pleased to announce the release of version 3 of its
molecular filtering software Sieve.
Thank you for another contribution to the community!
• Selection criteria by means of smarts patterns;
On Fri, Jul 30, 2010 at 4:38 PM, Geoffrey Hutchison
ge...@geoffhutchison.net wrote:
Maybe we can come up with something for CDK, and maybe an overview sheet with
a list of open source chemistry packages (courtesy of the Blue Obelisk)? Then
we'd have three little piles of sheets to compete
Hi all (and Peter's team in particular),
Converting PDF back into text is a somewhat tricky exercise, as words
can actually be characters rendered in approximately word format...
Strigi [0] does a decent but not perfect recovery of text... is there
someone here who has experience with PDF 2 text
On Sat, Aug 14, 2010 at 4:26 PM, Peter Murray-Rust pm...@cam.ac.uk wrote:
On Sat, Aug 14, 2010 at 11:41 AM, Egon Willighagen
Converting PDF back into text is a somewhat tricky exercise, as words
can actually be characters rendered in approximately word format...
This understates the problem
Cheminformatics should have special
interest in these three sessions, and I am very much looking forward
to seeing you all next Sunday and/or Monday!
The full program can be found at:
http://egonw.github.com/acsrdf2010/
(please retweet and share with friends otherwise)
with kind regards,
Egon
Hi all,
on behalf of Peter, Christoph awarded Nina Jeliazkova the Blue Obelisk
Award for her contributions to ODOSOS cheminformatics at the Blue
Obelisk dinner tonight at the ACS meeting in Boston.
Egon
PS. the award is not for any particular achievement, but I do like to
mention some of Nina's
Hi all,
I just ran into this interesting video:
http://www.drumbeat.org/content/popcorn-js-semantic-video-demo
Should be able to make video's and podcasts less hamburger-like...
Egon
--
Dr E.L. Willighagen
Post-doc @ Uppsala University (only until 2010-09-30)
Proteochemometrics / Bioclipse
Hi all,
tomorrow, September 27-29, it is exactly 10 years ago that Dan
Gezelter (the Jmol inventor) hosted a meeting at Notre Dame (South
Bend) where he, Christoph Steinbeck (the CompChem and JChemPaint
inventor), and me founded the Chemistry Development Kit, loosely named
after the 'Java
FYI
-- Forwarded message --
From: P.Canepa pc...@kent.ac.uk
Date: Mon, Oct 25, 2010 at 10:09 AM
Subject: [Jmol-users] J-ICE a Jmol interface for crystallographic and
electronic properties
To: jmol-us...@lists.sourceforge.net
jmol-us...@lists.sourceforge.net,
On Sun, Oct 24, 2010 at 10:13 AM, Nina Jeliazkova
jeliazkova.n...@gmail.com wrote:
Perhaps we can collaborate with reusing/extending existing OpenTox REST
services with similar functionality and sharing experience with development
of web services based on RDF .
Perhaps as a start the data can
On Mon, Oct 25, 2010 at 11:13 AM, Nina Jeliazkova
jeliazkova.n...@gmail.com wrote:
Perhaps as a start the data can just be pulled and put in one of the
current OpenTox servers?
No problem with this - do you have in mind particular piece of data to start
with ?
Check here...
Nina,
On Mon, Oct 25, 2010 at 12:28 PM, Peter Murray-Rust pm...@cam.ac.uk wrote:
On Mon, Oct 25, 2010 at 10:33 AM, Nina Jeliazkova jeliazkova.n...@gmail.com
wrote:
For gaussian files it should be feasible as well, does CDK reads gaussian
files ?
JUMBO does and the transofrmation is
Hi Martin,
On Thu, Oct 28, 2010 at 8:20 PM, Martin Peeks martin...@googlemail.com wrote:
On 28 October 2010 16:36, Peter Murray-Rust pm...@cam.ac.uk wrote:
From looking at the update-desktop-database package's
website http://www.freedesktop.org/wiki/Software/desktop-file-utils,
it appears
On Thu, Oct 28, 2010 at 11:23 PM, Peter Murray-Rust pm...@cam.ac.uk wrote:
If KDE and Debian are treating chemical/ as an upperlevel type then it may
well be worth trying IETF/IANA again.
I am trying to collect real world adoption on the Blue Obelisk
eXchange... Ubuntu supports it too, and
On Fri, Oct 29, 2010 at 12:22 AM, Peter Murray-Rust pm...@cam.ac.uk wrote:
Things have changed a lot in the last hours (including some private
correspondence) and I am now quite optimistic so I would certainly support
it. We can make a very good case including - I suspect:
* many 100s of
On Wed, Nov 3, 2010 at 12:09 AM, Rebetez Etienne
etienne.rebe...@oberwallis.ch wrote:
Am Dienstag, 2. November 2010, 20:19:46 schrieb Carsten Niehaus:
Have you already contacted BO? It is important to fix those things
upstream. I used to sync
the dataset every few month. It is just a matter of
Hi all,
Mark Hahnel has extended his Science 3.0 website with a CC0 RDF
hosting service. The purpose is small data sets, like results from
experiments.
http://www.science3point0.com/opendata/
It is still new, and most certainly not in its final form. Yet, this
should be of such interested to
On Fri, Dec 31, 2010 at 2:57 AM, Neumann, Steffen
steffen.neum...@ipb-halle.de wrote:
but is it bodr's job to take care of implementation details
about indexing ? What if someone is coding
in pascal (where arrays start from 1 ...)
Dummy atoms are at the level of atom types, and do not really
Hi Jun,
On Fri, Jan 14, 2011 at 11:58 AM, Jun Zhao jun.z...@zoo.ox.ac.uk wrote:
This might be of interest to someone!
Sure is!
A Java API for working with PubChem data-sets.
Mark Southern and Patrick Griffin
Bioinformatics 2011 published 6 January 2011, 10.1093/bioinformatics/btq715
Thanx
Looks really interesting!
-- Forwarded message --
From: Dimitris Dimitropoulos ddimit...@gmail.com
Date: Sat, Jan 22, 2011 at 12:26 AM
Subject: [Jmol-users] Jmol integrated with chemCanvas
To: jmol-us...@lists.sourceforge.net
Hi,
I though that some people may find interesting
are the CDK could really need help with, and also hope to have
clear that anyone is most welcome to help out, and shape the future of
the project!
With kind regards from a sunny Uppsala,
Egon Willighagen
--
Dr E.L. Willighagen
Postdoctoral Researcher
Institutet för miljömedicin
Karolinska
On Thu, Feb 10, 2011 at 9:14 AM, Noel O'Boyle baoille...@gmail.com wrote:
SourceForge have just changed everything on their server, so the wiki
is down. I'll sort it out by and by...
:(
SourceForge-- (for not giving a warning...)
Noel++ (for looking into getting it fixed...)
Egon
--
Dr
Hi Greg,
On Thu, Feb 10, 2011 at 9:46 AM, Greg Landrum greg.land...@gmail.com wrote:
On Thu, Feb 10, 2011 at 10:21 AM, Egon Willighagen
SourceForge-- (for not giving a warning...)
This criticism is unjustified. After the attacks on the site, the
folks at sf.net did send around an email
Hi Mark,
On Mon, Feb 14, 2011 at 2:20 PM, Hahnel, Mark m.hahne...@imperial.ac.uk wrote:
All figures are licensed under a Creative Commons Attribution 3.0 Unported
License. - with the CC-BY logo.
Perhaps this isnt prominent enough. I personally would prefer CC0 but I know
that 'normal
On Tue, Feb 15, 2011 at 12:03 PM, Noel O'Boyle baoille...@gmail.com wrote:
The wiki is now back up at
http://sourceforge.net/apps/mediawiki/blueobelisk/index.php?title=Main_Page.
There's still a bit more work to do fixing the redirects, and sorting
out images, and so forth.
Thanx!
To make
Hi all,
just wanted to make you aware of this:
https://www.dataone.org/content/2011-summer-internship-program
M.Sc. students, PhD, and even post-docs seem eligible... tough
competition, or very well funded.
#opendata #science
Egon
--
Dr E.L. Willighagen
Postdoctoral Researcher
Institutet för
Hi all,
I know I need to this more frequently, but here's again a shortlist of hot
questions (most upvoted) that have not received any answer yet:
- Which (open) electronic lab notebook (ELN) tools do you use?
-
Hi all,
I was just wondering... how (un)common are tutorials like this in the
Blue Obelisk community?
Egon
-- Forwarded message --
From: Roman Affentranger roman#%#douglasconnect.com owner-chemis...@ccl.net
Date: Thu, Apr 14, 2011 at 9:38 AM
Subject: CCL: OpenTox Online
On Sat, Apr 16, 2011 at 9:54 AM, Peter Murray-Rust pm...@cam.ac.uk wrote:
On Sat, Apr 16, 2011 at 7:03 AM, Egon Willighagen
egon.willigha...@gmail.com wrote:
I was just wondering... how (un)common are tutorials like this in the
Blue Obelisk community?
Does like this mean
Hi all,
On Sun, Jun 5, 2011 at 12:24 PM, Peter Murray-Rust pm...@cam.ac.uk wrote:
Action
=
We need to know what is involved in setting up such a site and running it. I
know that Egon has been heavily involved - who else. I'm guessing that there
would be Quixotans who can get started.
On Tue, Jun 14, 2011 at 1:39 PM, Peter Murray-Rust pm...@cam.ac.uk wrote:
The original paper 5 years ago is still being cited and I expect this new
one will also be highly read and act as a reference for those interested in
Open chemistry.
119 times now, according to Web of Science, with 19
On Sun, Jan 8, 2012 at 12:05 PM, Peter Murray-Rust pm...@cam.ac.uk wrote:
Does anyone know what the current state of the Open Source JCAMP parsing
library at http://sourceforge.net/projects/jcamp-dx is?
Peter, since you are one of the three project leaders of that project,
I guess the most
On Sun, Jan 22, 2012 at 4:37 PM, Peter Murray-Rust pm...@cam.ac.uk wrote:
On Sun, Jan 22, 2012 at 2:25 PM, Karol M. Langner karol.lang...@gmail.com
They sure are independent, if that's what you mean by orthogonal,
but many people would claim they are correlated (at least statistically).
Yes -
On Thu, Mar 29, 2012 at 11:11 AM, Peter Murray-Rust pm...@cam.ac.uk wrote:
If you write a section on your code then this will generally mean that you
are listed as an author. We only want descriptions of the CML
interface/API/coverage - not the greater functionality of the program/library
I
Hi all,
thanx to Peter Maas, Chemical blogspace is still up and running:
http://cb.openmolecules.net/
While I was looking for citations of OpenMolecule RDF
(http://rdf.openmolecules.net/) I noted that Cb was cited a few months
ago in this paper:
Buchanan, Robert A. (2011) Beyond the Chemistry
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