Stefan Hoeck | 24 Apr 2013 10:13
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Looking for collaborators in Scala project

Dear all

I am an organic chemist at the Zurich University of Applied Sciences. A couple of months ago we published an article in the Journal of Cheminformatics about the beginnings of a purely functional cheminformatics toolkit written in Scala (the article can be found here: http://www.jcheminf.com/content/4/1/38/abstract). So far, this toolkit only supports SMILES parsing and representing molecules in a basic, immutable graph data structure. I am now looking for people interested in pushing this project forward. The toolkit, which we called 'chemf', is open-source (the source code is hosted on github: https://github.com/stefan-hoeck/chemf) but it hasn't seen much activity lately since so far I have been the only person working on it.

So, I am looking for people helping me implement the typical algorithms needed for a fully fledged cheminformatics toolkit in a purely functional, referentially transparent way. The algorithms may be implemented in an imperative style in the background, but they need to be designed to work with immutable data structures and produce such data structures as output. I am aware that there are already quite a few cheminformtaics toolkits out there, but to the best of my knowledge, those rich in functionality like CDK or Open Babel provide algorithms that require mutable data structures to work properly.

Note, that people wishing to contribute to this project do not necessarily need to be able to write Scala code since if one sticks to Scala's imperative side, Java source code can typically be transferred to Scala source code quite easily.

Please excuse if this is not the right way or place to address the Blue Obelisk community with such a request. Any help or input on this matter is highly appreciated.

Best regards

Stefan Höck
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Alex Gorbounov | 8 Apr 2013 19:09
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Database question

Hello, all,

I would like to design a database to support group contribution methods. Since the model is the primary focus of this project at the moment, I only need a primitive DB, with main requirement of being able to represent the groups correctly. If anyone can offer any tips, thoughts, references, links; those would be highly appreciated.

Great thanks.
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Peter Murray-Rust | 3 Apr 2013 13:30
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Re: Dinner at ACS NOLA




On Wed, Apr 3, 2013 at 12:23 PM, Peter Murray-Rust <pm286-KWPb1pKIrIJaa/9Udqfwiw@public.gmane.org> wrote:
Greetings Jess,
Although I shan't be present welcome to the Blue Obelisk! (I am sure you have found info on the list). There's no formality in the Blue Obelisk.

P.

BTW you included a whole digest in your mail and it bounced as too large - cheers.

P.





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Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069
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Jess Barilone | 2 Apr 2013 15:16
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Re: Dinner at ACS NOLA

Hi Everyone,
I am new to the blue obelisk list serv, I was wondering if I could join you all for dinner/drinks in New
Orleans. Where and when is everyone meeting?

Cheers,
Jessica 

Undergraduate Student 
Department of Chemistry
University of Southern Maine

On Apr 2, 2013, at 7:58 AM,
blueobelisk-discuss-request@... wrote:

> Send Blueobelisk-discuss mailing list submissions to
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> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Blueobelisk-discuss digest..."
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> 
> Today's Topics:
> 
>   1. Re: dinner at ACS meeting in New Orleans? (Robert Hanson)
>   2. Re: dinner at ACS meeting in New Orleans? (Rajarshi Guha)
>   3. Re: dinner at ACS meeting in New Orleans? (Noel O'Boyle)
>   4. Re: dinner at ACS meeting in New Orleans? (Rajarshi Guha)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Wed, 20 Mar 2013 17:04:13 -0500
> From: Robert Hanson <hansonr@...>
> Subject: Re: [BlueObelisk-discuss] dinner at ACS meeting in New
>    Orleans?
> To: "John P. Overington" <jpo@...>
> Cc: Egon Willighagen <egon.willighagen@...>,    BlueObelisk-Discuss
>    <blueobelisk-discuss@...>
> Message-ID:
>    <CAF_YUvXH8UDDADufBvawah9B20Y-tfUCwEeprTg7OpVVawQkRQ@...>
> Content-Type: text/plain; charset="iso-8859-1"
> 
> ps --  if you haven't been following the Jmol list, maybe you don't know,
> but we have a fully functional JavaScript-only version of Jmol now. Totally
> optimized, compartmentalized, and language-localized duplicate of Jmol but
> without Java. And it's speed is reasonably good. Best of all, all the
> development is done in Java still. See
> http://chemapps.stolaf.edu/jmol/jsmol/jsmol.htm  - reads PyMOL session
> files, too!
> 
> Bob
> 
> 
> 
> On Wed, Mar 20, 2013 at 4:52 PM, Robert Hanson <hansonr@...> wrote:
> 
>> I will be there just Sat - Tuesday. Either a late dinner Sunday (8 pm) or
>> anytime Monday would work for me. Very eager to reconnect with my favorite
>> group!
>> 
>> Bob
>> 
>> 
>> 
>> On Thu, Mar 7, 2013 at 2:53 AM, John P. Overington <jpo@...> wrote:
>> 
>>> I'll be there too.
>>> 
>>>    jpo
>>> 
>>>          --
>>> John P. Overington, BSc PhD MBCS FRSC C.Chem.
>>> 
>>> Head of Chemistry and Molecular Systems Resources
>>> European Bioinformatics Institute (EMBL-EBI)
>>> Wellcome Trust Genome Campus
>>> Hinxton
>>> Cambridgeshire
>>> CB10 1SD
>>> United Kingdom
>>> 
>>> mail: jpo@...                       admin: kholmes@...
>>> phone: +44-1223-492666            skype: john.overington
>>> twitter:  <at> chembl
>>> 
>>> 
>>> 
>>> 
>>> 
>>> 
>>> 
>>> 
>>> On 6 Mar 2013, at 15:52, Egon Willighagen <egon.willighagen@...>
>>> wrote:
>>> 
>>> Hi all,
>>> 
>>> who else is going to the ACS meeting in New Orleans in April and like
>>> to join a Blue Obelisk dinner/drink?
>>> 
>>> Egon
>>> 
>>> 
>>> --
>>> Dr E.L. Willighagen
>>> Postdoctoral Researcher
>>> Department of Bioinformatics - BiGCaT
>>> Maastricht University (http://www.bigcat.unimaas.nl/)
>>> Homepage: http://egonw.github.com/
>>> LinkedIn: http://se.linkedin.com/in/egonw
>>> Blog: http://chem-bla-ics.blogspot.com/
>>> PubList: http://www.citeulike.org/user/egonw/tag/papers
>>> 
>>> 
>>> ------------------------------------------------------------------------------
>>> Symantec Endpoint Protection 12 positioned as A LEADER in The Forrester
>>> Wave(TM): Endpoint Security, Q1 2013 and "remains a good choice" in the
>>> 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@...
>>> https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
>>> 
>>> 
>>> 
>>> 
>>> ------------------------------------------------------------------------------
>>> Symantec Endpoint Protection 12 positioned as A LEADER in The Forrester
>>> Wave(TM): Endpoint Security, Q1 2013 and "remains a good choice" in the
>>> 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@...
>>> https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
>>> 
>>> 
>> 
>> 
>> --
>> Robert M. Hanson
>> Larson-Anderson Professor of Chemistry
>> Chair, Chemistry Department
>> St. Olaf College
>> Northfield, MN
>> http://www.stolaf.edu/people/hansonr
>> 
>> 
>> If nature does not answer first what we want,
>> it is better to take what answer we get.
>> 
>> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>> 
>> 
> 
> 
> -- 
> Robert M. Hanson
> Larson-Anderson Professor of Chemistry
> Chair, Chemistry Department
> St. Olaf College
> Northfield, MN
> http://www.stolaf.edu/people/hansonr
> 
> 
> If nature does not answer first what we want,
> it is better to take what answer we get.
> 
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
> -------------- next part --------------
> An HTML attachment was scrubbed...
> 
> ------------------------------
> 
> Message: 2
> Date: Tue, 2 Apr 2013 07:41:37 -0400
> From: Rajarshi Guha <rajarshi.guha@...>
> Subject: Re: [BlueObelisk-discuss] dinner at ACS meeting in New
>    Orleans?
> To: Egon Willighagen <egon.willighagen@...>
> Cc: BlueObelisk-Discuss <blueobelisk-discuss@...>
> Message-ID:
>    <CAC8sKVekx4mZXW7KUtoFBTBF9c5xwMMRV5Owa82Pb98fWRgrYQ@...>
> Content-Type: text/plain; charset=ISO-8859-1
> 
> Any suggestions on where and when to meet? My vote is
> 
> 7:45pm, at the Convention Center
> 
> As for places to sit, chat, eat and drink, I'm not a local, so not
> very familiar. Some interesting ones, all a few blocks from the
> convention center:
> 
> http://rootnola.com/
> http://www.riomarseafood.com/
> http://www.cochonrestaurant.com/
> 
> for a bar style stting theres a Gordon Biersch close by, or for more
> local flavor http://www.districtnola.com/
> 
> 
> On Wed, Mar 6, 2013 at 10:52 AM, Egon Willighagen
> <egon.willighagen@...> wrote:
>> Hi all,
>> 
>> who else is going to the ACS meeting in New Orleans in April and like
>> to join a Blue Obelisk dinner/drink?
>> 
>> Egon
>> 
>> 
>> --
>> Dr E.L. Willighagen
>> Postdoctoral Researcher
>> Department of Bioinformatics - BiGCaT
>> Maastricht University (http://www.bigcat.unimaas.nl/)
>> Homepage: http://egonw.github.com/
>> LinkedIn: http://se.linkedin.com/in/egonw
>> Blog: http://chem-bla-ics.blogspot.com/
>> PubList: http://www.citeulike.org/user/egonw/tag/papers
>> 
>> ------------------------------------------------------------------------------
>> Symantec Endpoint Protection 12 positioned as A LEADER in The Forrester
>> Wave(TM): Endpoint Security, Q1 2013 and "remains a good choice" in the
>> 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@...
>> https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
> 
> 
> 
> -- 
> Rajarshi Guha | http://blog.rguha.net
> NIH Center for Advancing Translational Science
> 
> 
> 
> ------------------------------
> 
> Message: 3
> Date: Tue, 2 Apr 2013 12:54:29 +0100
> From: "Noel O'Boyle" <baoilleach@...>
> Subject: Re: [BlueObelisk-discuss] dinner at ACS meeting in New
>    Orleans?
> To: Rajarshi Guha <rajarshi.guha@...>
> Cc: Egon Willighagen <egon.willighagen@...>,    BlueObelisk-Discuss
>    <blueobelisk-discuss@...>
> Message-ID:
>    <CAOC-GK3crcPh20oNJB6jDYNBy0CPGhj5ue03NChq59Ms6_ZYXA@...>
> Content-Type: text/plain; charset=ISO-8859-1
> 
> Is that Monday? Either way. Sounds good.
> 
> On 2 April 2013 12:41, Rajarshi Guha <rajarshi.guha@...> wrote:
>> Any suggestions on where and when to meet? My vote is
>> 
>> 7:45pm, at the Convention Center
>> 
>> As for places to sit, chat, eat and drink, I'm not a local, so not
>> very familiar. Some interesting ones, all a few blocks from the
>> convention center:
>> 
>> http://rootnola.com/
>> http://www.riomarseafood.com/
>> http://www.cochonrestaurant.com/
>> 
>> for a bar style stting theres a Gordon Biersch close by, or for more
>> local flavor http://www.districtnola.com/
>> 
>> 
>> On Wed, Mar 6, 2013 at 10:52 AM, Egon Willighagen
>> <egon.willighagen@...> wrote:
>>> Hi all,
>>> 
>>> who else is going to the ACS meeting in New Orleans in April and like
>>> to join a Blue Obelisk dinner/drink?
>>> 
>>> Egon
>>> 
>>> 
>>> --
>>> Dr E.L. Willighagen
>>> Postdoctoral Researcher
>>> Department of Bioinformatics - BiGCaT
>>> Maastricht University (http://www.bigcat.unimaas.nl/)
>>> Homepage: http://egonw.github.com/
>>> LinkedIn: http://se.linkedin.com/in/egonw
>>> Blog: http://chem-bla-ics.blogspot.com/
>>> PubList: http://www.citeulike.org/user/egonw/tag/papers
>>> 
>>> ------------------------------------------------------------------------------
>>> Symantec Endpoint Protection 12 positioned as A LEADER in The Forrester
>>> Wave(TM): Endpoint Security, Q1 2013 and "remains a good choice" in the
>>> 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@...
>>> 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 to greatness in Intel's independent game demo contest. Compete
>> for recognition, cash, and the chance to get your game on Steam.
>> $5K grand prize plus 10 genre and skill prizes. Submit your demo
>> by 6/6/13. http://altfarm.mediaplex.com/ad/ck/12124-176961-30367-2
>> _______________________________________________
>> Blueobelisk-discuss mailing list
>> Blueobelisk-discuss@...
>> https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
> 
> 
> 
> ------------------------------
> 
> Message: 4
> Date: Tue, 2 Apr 2013 07:58:07 -0400
> From: Rajarshi Guha <rajarshi.guha@...>
> Subject: Re: [BlueObelisk-discuss] dinner at ACS meeting in New
>    Orleans?
> To: "Noel O'Boyle" <baoilleach@...>
> Cc: Egon Willighagen <egon.willighagen@...>,    BlueObelisk-Discuss
>    <blueobelisk-discuss@...>
> Message-ID:
>    <CAC8sKVc4xYQ98Nu1Voc7PRo29ELr+GUF_4cHXJek43u3BBqbfw@...>
> Content-Type: text/plain; charset=ISO-8859-1
> 
> Oops. Yes Monday
> 
> On Tue, Apr 2, 2013 at 7:54 AM, Noel O'Boyle <baoilleach@...> wrote:
>> Is that Monday? Either way. Sounds good.
>> 
>> On 2 April 2013 12:41, Rajarshi Guha <rajarshi.guha@...> wrote:
>>> Any suggestions on where and when to meet? My vote is
>>> 
>>> 7:45pm, at the Convention Center
>>> 
>>> As for places to sit, chat, eat and drink, I'm not a local, so not
>>> very familiar. Some interesting ones, all a few blocks from the
>>> convention center:
>>> 
>>> http://rootnola.com/
>>> http://www.riomarseafood.com/
>>> http://www.cochonrestaurant.com/
>>> 
>>> for a bar style stting theres a Gordon Biersch close by, or for more
>>> local flavor http://www.districtnola.com/
>>> 
>>> 
>>> On Wed, Mar 6, 2013 at 10:52 AM, Egon Willighagen
>>> <egon.willighagen@...> wrote:
>>>> Hi all,
>>>> 
>>>> who else is going to the ACS meeting in New Orleans in April and like
>>>> to join a Blue Obelisk dinner/drink?
>>>> 
>>>> Egon
>>>> 
>>>> 
>>>> --
>>>> Dr E.L. Willighagen
>>>> Postdoctoral Researcher
>>>> Department of Bioinformatics - BiGCaT
>>>> Maastricht University (http://www.bigcat.unimaas.nl/)
>>>> Homepage: http://egonw.github.com/
>>>> LinkedIn: http://se.linkedin.com/in/egonw
>>>> Blog: http://chem-bla-ics.blogspot.com/
>>>> PubList: http://www.citeulike.org/user/egonw/tag/papers
>>>> 
>>>> ------------------------------------------------------------------------------
>>>> Symantec Endpoint Protection 12 positioned as A LEADER in The Forrester
>>>> Wave(TM): Endpoint Security, Q1 2013 and "remains a good choice" in the
>>>> 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@...
>>>> 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 to greatness in Intel's independent game demo contest. Compete
>>> for recognition, cash, and the chance to get your game on Steam.
>>> $5K grand prize plus 10 genre and skill prizes. Submit your demo
>>> by 6/6/13. http://altfarm.mediaplex.com/ad/ck/12124-176961-30367-2
>>> _______________________________________________
>>> Blueobelisk-discuss mailing list
>>> Blueobelisk-discuss@...
>>> 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 to greatness in Intel's independent game demo contest. Compete 
> for recognition, cash, and the chance to get your game on Steam. 
> $5K grand prize plus 10 genre and skill prizes. Submit your demo 
> by 6/6/13. http://altfarm.mediaplex.com/ad/ck/12124-176961-30367-2
> 
> ------------------------------
> 
> _______________________________________________
> Blueobelisk-discuss mailing list
> Blueobelisk-discuss@...
> https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
> 
> 
> End of Blueobelisk-discuss Digest, Vol 56, Issue 1
> **************************************************

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Antony Williams | 14 Mar 2013 05:56
Favicon

Invitation to present at ACS Indianapolis on Exchangeable Data Formats

Blue Obelisk members,

I am not sure whether any of you intend to attend the ACS Indianapolis meeting in the fall? If so, can I suggest that you might have some valuable comments and presentations for the session that Bob Lancashire and I are co-chairing. The title is below

Session Code:

CINF013

Session Title:

Exchangeable Molecular and Analytical Data Formats and Their Importance in Facilitating Data Exchange

 

If you have a presentation that you believe might fit into the session please do join us. The deadline for submissions is March 18th. Thanks

 

Antony Williams PhD, FRSC

 

Phone: +1 (919) 201-1516

Email: williamsa-LFlALxTm1og@public.gmane.org

My LinkedIn Profile: http://www.linkedin.com/in/antonywilliams/

My ScientistsDB page: www.scientistsdb.com/index.php?title=Antony_John_Williams

My ORCID ID: http://orcid.org/0000-0002-2668-4821

My Blogwww.chemconnector.com

Twitterhttp://twitter.com/ChemConnector

About.me: http://about.me/ChemConnector

 


DISCLAIMER:

This communication (including any attachments) is intended for the use of the addressee only and may contain confidential, privileged or copyright material. It may not be relied upon or disclosed to any other person without the consent of the RSC. If you have received it in error, please contact us immediately. Any advice given by the RSC has been carefully formulated but is necessarily based on the information available, and the RSC cannot be held responsible for accuracy or completeness. In this respect, the RSC owes no duty of care and shall not be liable for any resulting damage or loss. The RSC acknowledges that a disclaimer cannot restrict liability at law for personal injury or death arising through a finding of negligence. The RSC does not warrant that its emails or attachments are Virus-free: Please rely on your own screening. The Royal Society of Chemistry is a charity, registered in England and Wales, number 207890 - Registered office: Thomas Graham House, Science Park, Milton Road, Cambridge CB4 0WF
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Egon Willighagen | 6 Mar 2013 16:52
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dinner at ACS meeting in New Orleans?

Hi all,

who else is going to the ACS meeting in New Orleans in April and like
to join a Blue Obelisk dinner/drink?

Egon

--

-- 
Dr E.L. Willighagen
Postdoctoral Researcher
Department of Bioinformatics - BiGCaT
Maastricht University (http://www.bigcat.unimaas.nl/)
Homepage: http://egonw.github.com/
LinkedIn: http://se.linkedin.com/in/egonw
Blog: http://chem-bla-ics.blogspot.com/
PubList: http://www.citeulike.org/user/egonw/tag/papers

------------------------------------------------------------------------------
Symantec Endpoint Protection 12 positioned as A LEADER in The Forrester  
Wave(TM): Endpoint Security, Q1 2013 and "remains a good choice" in the  
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
fran2k | 13 Feb 2013 18:08

Hello & CAOS Soft

Hello to everyone, I'm new to the list.
I'm almost graduate chemist and passionate about informatics.

I was looking for some app in the area of Computer Assited Organic
Synthesis (CAOS) [0]. I found that most of the software it's not open
source, it's very expensive and outdated in most cases.
I just found OSET, and small tool which may be an start point and is
OpenSource [1]

I'm guessing if there is some CAOS soft available or any web app that
can use the existing org. synth. databases to process posibles routes.

I think there is a lot to develop here and that will be a great tool for
the community.

Regards & Thanks,

Frank

[0] http://www.scripps.edu/baran/images/grpmtgpdf/Maimone_Mar_06.pdf
Just a presentation reviewing CAOS apps.
[1] http://ivan.tubert.org/caos/

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Róbert Kiss | 29 Jan 2013 15:25

1-Click Docking

Mcule.com, the online drug discovery platform, is pleased to announce the release of the easiest molecular docking solution online: 1-Click Docking.

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CSO, mcule.com
rkiss-JmRbqXAs0MsAvxtiuMwx3w@public.gmane.org

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Egon Willighagen | 19 Jan 2013 13:03
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Fwd: [Jmol-users] PDB - OK, who's the wise guy?

Anyone knows?

---------- Forwarded message ----------
From: Robert Hanson <hansonr@...>
Date: Fri, Jan 18, 2013 at 11:26 PM
Subject: [Jmol-users] PDB - OK, who's the wise guy?
To: "jmol-users@..." <jmol-users@...>

Where does THIS come from? Hex code in a PDB file? Is that spec?

ATOM  99998  H1  TIP3W3304     -28.543  60.673  40.064  1.00  0.00      WT5  H
ATOM  99999  H2  TIP3W3304     -27.773  60.376  41.353  1.00  0.00      WT5  H
ATOM  186a0  OH2 TIP3W3305     -24.713  61.533  47.372  1.00  0.00      WT5  O
ATOM  186a1  H1  TIP3W3305     -25.652  61.772  47.519  1.00  0.00      WT5  H
ATOM  186a2  H2  TIP3W3305     -24.713  61.625  46.379  1.00  0.00      WT5  H

Bob

--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr

If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900

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Jonathan Alvarsson | 21 Dec 2012 18:18
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Bioclipse 2.6 released

Dear subscribers,

The Bioclipse team is proud to announce the release of Bioclipse version 2.6. The release contains New DS models, Improved aromaticity detection, and Bioclipse-R (including R-models for DS), improved core stability based on Eclipse 3.8 and support for Java 1.7, new installation processes for Windows and Mac OS X, and numerous bug fixes.

Bioclipse 2.6 is available for Mac OS X, Linux, and Windows and can be downloaded from Sourceforge:

    <https://sourceforge.net/projects/bioclipse/files/bioclipse2/bioclipse2.6.0/>

A getting started instruction is available from:

    <http://pele.farmbio.uu.se/jenkins/job/Getting_Started/lastSuccessfulBuild/artifact/GettingStarted.pdf>


Thanks to everyone who has contributed to this version.

--
// The Bioclipse team

P.s. It is friday today... I sent this from the wrong e-mail account and bounced everywhere. Sorry about that, and I hope it works better now. D.s
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Peter Murray-Rust | 15 Dec 2012 12:40
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Re: The ultimate blue obilisque... :)

Thanks Dave,
Tremendous - have copied to the list.

It means that when we next have a chemistry meeting in Washington we must have a pilgrimage there!

On Fri, Dec 14, 2012 at 8:30 PM, David F. Flanders <david.flanders-l7ykqUczHCG6c6uEtOJ/EA@public.gmane.org> wrote:

Magnificent Dom Pedro aquamarine to go on view in the Smithsonian’s Natural History Museum
SMITHSONIAN SCIENCE | DECEMBER 4, 2012
http://pulse.me/s/fWyNv

The National Museum of Natural History will permanently display the Dom Pedro Aquamarine, which is the largest single piece of cut-gem aquamarine in t... read more

---

http://pulse.me




--
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069
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