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From: Stefan K. <ste...@eb...> - 2009-11-23 18:11:41
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Hi Samuel, most likely you hit the intensity field, where 0 is undefined. In the database, multiplicity and intensity are both in signal table. Stefan On Monday 23 November 2009 11:35:44 you wrote: > Hi, > > When extracting data from nmrshiftdb, we realized there's a numerical > value stored together with the multiplicity constants (the one letter > sign: S, D, T, Q, etc.), which is mostly just a zero, but for some ~510 > peaks has a value between zero and one. What is the meaning of this value? > > Kind Regards > -- > Samuel Lampa > Degree project student > Dept. of Pharm. Biosciences > Uppsala University, Sweden > Project blog: http://saml.rilspace.com -- Stefan Kuhn B. Sc. M. A. Software Engineer in the Chemoinformatics and Metabolism Team European Bioinformatics Institute (EBI) Wellcome Trust Genome Campus Hinxton, Cambridge CB10 1SD UK Phone +44 1223 49 2657 Fax +44 (0)1223 494 468 |
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From: Samuel L. <sam...@ri...> - 2009-11-23 11:45:19
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Hi, When extracting data from nmrshiftdb, we realized there's a numerical value stored together with the multiplicity constants (the one letter sign: S, D, T, Q, etc.), which is mostly just a zero, but for some ~510 peaks has a value between zero and one. What is the meaning of this value? Kind Regards -- Samuel Lampa Degree project student Dept. of Pharm. Biosciences Uppsala University, Sweden Project blog: http://saml.rilspace.com |
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From: Stefan K. <st...@we...> - 2007-10-03 19:21:01
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Dear Nick, thanks for your hint (that should have been realized much earlier, really). The file should be correct now. Stefan |
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From: Nick D. <nic...@li...> - 2007-09-24 16:17:02
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Hi, I've been looking at the two CML downloads available from http://nmrshiftdb.cubic.uni-koeln.de/portal/js_pane/P-Help?URL=t1.html and have come across what looks like a bit of a problem with the 3D version. From what I can see, it looks like the start element for the CMLMolecule and CMLSpectrum elements are all missing (though the end tags are there!). cheers, Nick ps I think the link for the 3D file needs changing at http://nmrshiftdb.cubic.uni-koeln.de/portal/js_pane/P-Help?URL=t1.html as it points to the same place as the 2D file at the moment. |
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From: Stefan K. <ste...@un...> - 2006-07-25 13:00:58
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Dear NMRShiftDB users, once more we did a new NMRShiftDB release, which is available on the serv= ers.=20 You will notice that it has been heavily redesigned, we hope it looks bet= ter=20 now and is easier to use. There are also some new features and bug fixes,= see=20 the changelog (http://nmrshiftdb.sourceforge.net/CHANGELOG) for details. Note we have stopped the development of our stand-alone client myNMRShift= DB.=20 The reason is that we are currently working on integration of NMRShiftDB=20 functions in Bioclipse, which is a new chemo- and bioinformatics platform= =20 (http://www.bioclipse.net/). The current release does not yet have the=20 NMRShiftDB functions, but a release in the near future will. Stefan Kuhn and Christoph Steinbeck P.S. If you want to be taken off this list (which you are on since you=20 registered at www.nmrshiftdb.org, please use=20 https://lists.sourceforge.net/lists/listinfo/nmrshiftdb-users or write to= =20 nmr...@li... Please do not write to the l= ist=20 (which was changed to moderated recently). --=20 Stefan Kuhn B. Sc. M. A. Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de) Z=C3=BClpicher Str. 47, 50674 Cologne Tel: +49(0)221-470-7428 Fax: +49 (0) 221-470-7786 My public PGP key is available at http://pgp.mit.edu |
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From: Renate E. <ell...@ic...> - 2006-05-31 04:49:10
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Please remove me from the mailing list -- thanks Renate Ellinger |
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From: Lan Z. <lan...@s2...> - 2006-05-30 19:42:21
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Please remove me from the mailing list -- thanks |
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From: peter murray-r. <pm...@ca...> - 2006-05-30 08:20:48
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There is a clear procedure for unsubscribing from mailing lists - the one for this is at: https://lists.sourceforge.net/lists/listinfo/nmrshiftdb-users with the button "Edit Options" at the bottom of the page. I assume that anyone who is subscribed used this page, so unless there are unmentioned technical problems it should be easy for them. Almost all lists have a clear address for the administrator, but it is normally unnecessary to mail them except when the normal unsubscribe process doesn't work. It is NEVER necessary to mail the whole list, and this causes considerable annoyance - at least as bad as SPAM. NOTE: I am NOT the list administrator so please do not mail me. P. Peter Murray-Rust Unilever Centre for Molecular Sciences Informatics University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK +44-1223-763069 |
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From: F\.Y\.Cao <fy...@ma...> - 2006-05-30 03:43:41
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plz do not send this kind of mail again thank you ÔÚÄúµÄÀ´ÐÅÖÐÔø¾Ìáµ½: >From: <oe...@uc...> >Reply-To: >To: nmr...@li... >Subject: [Nmrshiftdb-users] remove from list >Date:Mon, 29 May 2006 22:40:29 -0500 > >Hey > > can I also be removed from the list > > thanks > Omer k > > > ------------------------------------------------------- > All the advantages of Linux Managed Hosting--Without the Cost and Risk! > Fully trained technicians. The highest number of Red Hat certifications in > the hosting industry. Fanatical Support. Click to learn more > http://sel.as-us.falkag.net/sel?cmd=lnk&kid=107521&bid=248729&dat=121642 > _______________________________________________ > Nmrshiftdb-users mailing list > Nmr...@li... > https://lists.sourceforge.net/lists/listinfo/nmrshiftdb-users > |
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From: <oe...@uc...> - 2006-05-30 03:40:19
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Hey can I also be removed from the list thanks Omer k |
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From: <ss...@us...> - 2006-05-29 14:27:38
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From: Reto M. <ret...@or...> - 2006-05-29 11:46:34
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Could someone please close this open gate! That's somewhat annoying me!=20 If this is not possible: please delete me from your spam list! Best regards Reto Mueller -----Urspr=FCngliche Nachricht----- Von: nmr...@li... [mailto:nmr...@li...] Im Auftrag von tho...@ba... Gesendet: Montag, 29. Mai 2006 11:45 An: 'Nmr...@li...'; nmr...@li... Cc: 'Nmr...@li...'; nmr...@li... Betreff: Antwort: FW: [Nmrshiftdb-users] stop mailing me too, please Freundliche Gr=FC=DFe / Best Regards Thomas Adam _________________________________________ Bayer HealthCare AG PH-OP-QC Elberfeld Tel.: +49 202 36 7548 Fax: e-mail: tho...@ba... Internet : http://www.bayerhealthcare.com =20 =20 =20 An: "'Nmr...@li...'" =20 <Nmr...@li...> Kopie: Thema: = FW: [Nmrshiftdb-users] stop mailing = =20 sascha haefeli <sas...@mo...> Gesendet von: nmr...@li...urceforge. net =20 Received : 2006-05-29 11:42 Bitte antworten an "sas...@mo..." =20 Me too, please. S. Haefeli -----Original Message----- From: Karin Bartusseck [SMTP:kar...@ya...] Sent: Monday, May 29, 2006 11:33 AM To: Nmr...@li... Subject: [Nmrshiftdb-users] stop mailing Hello! Me too, please! K. Bartusseck Johann Bauer <ba...@if...> schrieb: hello, please get me out of the list yous J.Bauer. --------------------------------- Keine Lust auf Tippen? Rufen Sie Ihre Freunde einfach an. Yahoo! Messenger. Jetzt installieren . Hello! Me too, please! K. Bartusseck Johann Bauer <ba...@if...> schrieb: hello, please get me out of the list yous J.Bauer. Keine Lust auf Tippen? Rufen Sie Ihre Freunde einfach an. Yahoo! Messenger. Jetzt installieren . ------------------------------------------------------- All the advantages of Linux Managed Hosting--Without the Cost and Risk! Fully trained technicians. The highest number of Red Hat certifications = in the hosting industry. Fanatical Support. Click to learn more http://sel.as-us.falkag.net/sel?cmd=3Dk&kid=107521&bid$8729&dat=121642 _______________________________________________ Nmrshiftdb-users mailing list Nmr...@li... https://lists.sourceforge.net/lists/listinfo/nmrshiftdb-users |
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From: Thomas M. <t.m...@gm...> - 2006-05-29 09:51:17
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Hello, please get me out of the mailing list. Yours=20 Th. Maidhof |
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From: <tho...@ba...> - 2006-05-29 09:44:45
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me too, please Freundliche Gr=FC=DFe / Best Regards Thomas Adam _________________________________________ Bayer HealthCare AG PH-OP-QC Elberfeld Tel.: +49 202 36 7548 Fax: e-mail: tho...@ba... Internet : http://www.bayerhealthcare.com = = = = = = An: "'Nm= rsh...@li...'" = <Nmr= shi...@li...> = Kopie: = = Thema: = FW: [Nmrshiftdb-users] stop mailing = sascha haefeli = = <sas...@mo...> = = Gesendet von: = = nmr...@li...urceforge. = = net = = = = Received : 2006-05-29 11:42 = = Bitte antworten an = = "sas...@mo..." = = = = Me too, please. S. Haefeli -----Original Message----- From: Karin Bartusseck [SMTP:kar...@ya...] Sent: Monday, May 29, 2006 11:33 AM To: Nmr...@li... Subject: [Nmrshiftdb-users] stop mailing Hello! Me too, please! K. Bartusseck Johann Bauer <ba...@if...> schrieb: hello, please get me out of the list yous J.Bauer. --------------------------------- Keine Lust auf Tippen? Rufen Sie Ihre Freunde einfach an. Yahoo! Messenger. Jetzt installieren . Hello! Me too, please! K. Bartusseck Johann Bauer <ba...@if...> schrieb: hello, please get me out of the list yous J.Bauer. Keine Lust auf Tippen? Rufen Sie Ihre Freunde einfach an. Yahoo! Messenger. Jetzt installieren . = |
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From: Stefan K. <ste...@un...> - 2006-05-29 09:43:44
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Am Monday 29 May 2006 11:16 schrieb Johann Bauer: > hello, > > please get me out of the list Done. > > > yous J.Bauer. > > > ------------------------------------------------------- > All the advantages of Linux Managed Hosting--Without the Cost and Risk! > Fully trained technicians. The highest number of Red Hat certifications= in > the hosting industry. Fanatical Support. Click to learn more > http://sel.as-us.falkag.net/sel?cmd=3Dlnk&kid=3D107521&bid=3D248729&dat= =3D121642 > _______________________________________________ > Nmrshiftdb-users mailing list > Nmr...@li... > https://lists.sourceforge.net/lists/listinfo/nmrshiftdb-users --=20 Stefan Kuhn M. A. Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de) Z=FClpicher Str. 47, 50674 Cologne Tel: +49(0)221-470-7428 Fax: +49 (0) 221-470-7786 My public PGP key is available at http://pgp.mit.edu |
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From: Stefan K. <ste...@un...> - 2006-05-29 09:43:37
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Am Monday 29 May 2006 11:33 schrieb Karin Bartusseck: > Hello! > > Me too, please! Done > > K. Bartusseck > > > Johann Bauer <ba...@if...> schrieb: > hello, > > please get me out of the list > > > yous J.Bauer. > > > --------------------------------- > Keine Lust auf Tippen? Rufen Sie Ihre Freunde einfach an. > Yahoo! Messenger. Jetzt installieren . --=20 Stefan Kuhn M. A. Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de) Z=C3=BClpicher Str. 47, 50674 Cologne Tel: +49(0)221-470-7428 Fax: +49 (0) 221-470-7786 My public PGP key is available at http://pgp.mit.edu |
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From: sascha h. <sas...@mo...> - 2006-05-29 09:36:55
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Me too, please.
S. Haefeli
-----Original Message-----
From: Karin Bartusseck [SMTP:kar...@ya...]
Sent: Monday, May 29, 2006 11:33 AM
To: Nmr...@li...
Subject: [Nmrshiftdb-users] stop mailing
Hello!
Me too, please!
K. Bartusseck
Johann Bauer <ba...@if...> schrieb:
hello,
please get me out of the list
yous J.Bauer.
---------------------------------
Keine Lust auf Tippen? Rufen Sie Ihre Freunde einfach an.
Yahoo! Messenger. Jetzt installieren . |
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From: Karin B. <kar...@ya...> - 2006-05-29 09:33:30
|
Hello!
Me too, please!
K. Bartusseck
Johann Bauer <ba...@if...> schrieb:
hello,
please get me out of the list
yous J.Bauer.
---------------------------------
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From: Johann B. <ba...@if...> - 2006-05-29 09:16:38
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hello, please get me out of the list yous J.Bauer. |
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From: yaelk82 <ya...@01...> - 2006-05-27 11:03:12
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hello, please get me out of the list |
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From: Thorsten M. <Tho...@un...> - 2006-05-26 07:02:35
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Call for Contributions
=====================================================================
LIFE SCIENCE FREE SOFTWARE SESSION
held at CompLife 2006 (http://www.complife.org)
in Cambridge, United Kingdom, on September 27 - 29, 2006
=====================================================================
In the last years more and more free and open source software has been
developed for chemo- and bioinformatics, molecular modelling or other
Life Science applications, but many of the programs are not well
known. During the CompLife 2006 conference we will organize a special
session dedicated to this type of free software. The demo session will
be preceeded by a short session having room for brief introductory
presentations whereas the demo session itself will allow attendees to
see the tools in action. Authors of free software will have the
opportunity to present their program to the CompLife audience which
will consist of researchers and users from computer science, biology,
chemistry and everything in between.
In case you are interested in the free software session, send us an
email to fs...@co... and briefly describe your program and how
you intend to present it at the conference (1-2 pages max - please
include URL to downloadable version where available). The only
restrictions are that the program must be freely available for
everyone or even open source and that it must be related to Life
Science applications. The deadline for these proposals is June, 16th
2006. In mid July we will notify you if your software demo was
accepted.
--
Thorsten Meinl room: Z813
ALTANA Chair for Bioinformatics fax: +49 (0)7531 88-5132
and Information Mining phone: +49 (0)7531 88-5016
Box M712, 78457 Konstanz, Germany
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From: Stefan K. <ste...@un...> - 2006-03-21 16:31:22
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Dear Peter, all spectra for 2-2 bipyridyl are now here:=20 http://nmrshiftdb.cubic.uni-koeln.de/portal/pane0/Results?nmrshiftdbactio= n=3DshowDetailsFromHome&molNumber=3D10022053 with correct names and smiles. I cannot explain what went wrong when entering; this time, it worked all = well,=20 identity was detected. Thanks for your comment Stefan Am Sunday 19 March 2006 12:53 schrieb peter murray-rust: > I have just searched for 2-2 bipyridyl - via GoogleInChI and found: > http://nmrshiftdb.pharmazie.uni-marburg.de/portal/pane0/Results?nmrshif= tdba >ction=3DshowDetailsFromHome&molNumber=3D10016237 > > This seems to be the right substance but the SMILES and some of the > names seem to be wrong. Any ideas? > > Thanks > > P > > Peter Murray-Rust > Unilever Centre for Molecular Sciences Informatics > University of Cambridge, > Lensfield Road, Cambridge CB2 1EW, UK > +44-1223-763069 > > > > ------------------------------------------------------- > This SF.Net email is sponsored by xPML, a groundbreaking scripting lang= uage > that extends applications into web and mobile media. Attend the live > webcast and join the prime developer group breaking into this new codin= g > territory! > http://sel.as-us.falkag.net/sel?cmd=3Dlnk&kid=3D110944&bid=3D241720&dat= =3D121642 > _______________________________________________ > Nmrshiftdb-users mailing list > Nmr...@li... > https://lists.sourceforge.net/lists/listinfo/nmrshiftdb-users --=20 Stefan Kuhn M. A. Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de) Z=FClpicher Str. 47, 50674 Cologne Tel: +49(0)221-470-7428 Fax: +49 (0) 221-470-7786 My public PGP key is available at http://pgp.mit.edu |
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From: Christoph S. <c.s...@un...> - 2006-03-19 15:19:25
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peter murray-rust wrote: > I have just searched for 2-2 bipyridyl - via GoogleInChI and found: > http://nmrshiftdb.pharmazie.uni-marburg.de/portal/pane0/Results?nmrshif= tdbaction=3DshowDetailsFromHome&molNumber=3D10016237=20 >=20 >=20 > This seems to be the right substance but the SMILES and some of the=20 > names seem to be wrong. Any ideas? Not yet. Thanks for notifying. We'll have a careful look at this. Cheers, Chris --=20 Priv. Doz. Dr. Christoph Steinbeck (c.s...@un...) Head of the Research Group for Molecular Informatics Cologne University BioInformatics Center (http://almost.cubic.uni-koeln.d= e) Z=FClpicher Str. 47, 50674 Cologne Tel: +49(0)221-470-7426 Fax: +49 (0) 221-470-7786 What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. |
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From: peter murray-r. <pm...@ca...> - 2006-03-19 11:53:15
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I have just searched for 2-2 bipyridyl - via GoogleInChI and found: http://nmrshiftdb.pharmazie.uni-marburg.de/portal/pane0/Results?nmrshiftdbaction=showDetailsFromHome&molNumber=10016237 This seems to be the right substance but the SMILES and some of the names seem to be wrong. Any ideas? Thanks P Peter Murray-Rust Unilever Centre for Molecular Sciences Informatics University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK +44-1223-763069 |
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From: <pos...@tm...> - 2006-02-25 07:51:09
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****** Message from InterScan E-Mail VirusWall NT ****** Sent >>> RCPT TO: <bi...@to...> Received <<< 550 5.1.1 <bi...@to...>... User unknown Could not deliver mail to this user. bi...@to... ***************** End of message *************** |
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