From owner-chemistry@ccl.net Tue Apr 8 09:25:00 2014 From: "Alex Allardyce aallardyce_._chemaxon.com" To: CCL Subject: CCL: New speaker added - ChemAxon EUGM - May 20th - 21st, Budapest Message-Id: <-49897-140408085947-4009-Po7VVrXiOm/fIOnJYe5r7w_-_server.ccl.net> X-Original-From: Alex Allardyce Content-Type: multipart/alternative; boundary="----=_Part_168476_928840778.1396961977580" Date: Tue, 8 Apr 2014 14:59:37 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: Alex Allardyce [aallardyce-.-chemaxon.com] ------=_Part_168476_928840778.1396961977580 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Excuse cross postings=20 We are announcing a new speaker added to the program of our EUGM in May 20-= 21, here in Budapest.=20 Serge P. Parel of Exquiron presents "Farewell, PipelinePilot: Migrating the= Exquiron cheminformatics platform to KNIME and the ChemAxon technology".= =20 Visit complete program: http://www.chemaxon.com/events/ugm-budapest-2014/#p= rogram=20 Also we are announcing the addition of our popular One-to-One Session to be= held the day before the EUGM at our offices which is followed by our Garde= n Party.=20 See you here!=20 Read More & Register: http://www.chemaxon.com/events/ugm-budapest-2014/=20 Complete Program listing (*provisional title)=20 01. Aptuit Compound Registration and Integrated Discovery Data Management w= ith the ChemAxon platform : Marcon Brazzarola, Aptuit=20 02. Expanding the scope of "literature data" with document to structure too= ls: Alfonzo Poznan, Aptuit=20 03. Large and smaller - how to approach a relationship to get the best resu= lts: Edith Richter, Boehringer Ingelheim=20 04. Replacing Cheshire with Standardizer and Structure Checker at Boehringe= r Ingelheim: Edith Richter, Boehringer Ingelheim=20 05. A view from Lilly* : James Lumley, Eli Lilly=20 06. SureChEMBL - Open Patent Data: Mark Davies, EMBL-EBI=20 07. Keynote: Ian Berry, Alex Drijver, Evotec, ChemAxon=20 08. Farewell, PipelinePilot : Migrating the Exquiron cheminformatics platfo= rm to KNIME and the ChemAxon technology: Serge Parel (Exquiron)=20 09. GSK: 5 years with ChemAxon: Richard Bolton, GSK=20 10. Physicochemical property based scoring scheme for design of an aminerg = GPCR targeted fragment library Fragment GPCR Score: =C3=81d=C3=A1m Andor Ke= lemen, Hungarian Academy of Sciences=20 11. iPPI=C2=ADDB: A user-friendly web application to query a database of Pr= otein-=C2=ADProtein Interactions inhibitors: C=C3=A9line Labb=C3=A9, Inserm= UMR-S 973=20 12. Implementing ISO standard 11238 compliance with ChemAxon tools: Roger S= ayle, NextMove Software=20 13. Migrating a legacy platform from the "DOS age" to Instant JChem - easie= r than expected: Brian Kreiser, Peter Cseh, Niels Clauson-Kaas and ChemAxon= =20 14. Building on the Instant JChem platform at Novartis : Anna Pelliccioli, = Novartis=20 15. From ISIS base and MS Access to a uniform IJC platform in a small busin= ess environment: Torben Br=C3=B6mstrup, Priaxon=20 16. CyBy2: A modular Rich Client for the chemical and biological Informatio= n Management: Stefan H=C3=B6ck, Zurich University of Applied Sciences=20 Impatient? Browse presentation slides and video at our UGM Archive: http://= www.chemaxon.com/ugm-archive/=20 Alex Allardyce=20 Marketing Dir.=20 ChemAxon Ltd=20 Z=C3=A1hony u. 7. Building HX, Budapest, 1031 Hungary=20 http://www.chemaxon.com=20 Tel: + 361 453 0435=20 Fax: + 361 4532659=20 mailto:aa]_[chemaxon.com=20 ------=_Part_168476_928840778.1396961977580 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Excuse cross postings

We are announcing a new speaker added to the program of our EUGM in May 2= 0-21, here in Budapest.

Serge P. Parel of Exquiro= n presents "Farewell, PipelinePilot: Migrating the Exquiron cheminformatics= platform to KNIME and the ChemAxon technology".
 
Visit comple= te program: http://www.chemaxon.com/events/ugm-budapest-2014/#program

Also we are announcing the addition of our popular = One-to-One Session to be held the day before the EUGM at our offices which = is followed by our Garden Party.

See you here!

Read Mo= re & Register: http://www.chemaxon.com/events/ugm-budapest-2014/
Complete Program listing (*provisional title)
01. Aptuit Compound Regis= tration and Integrated Discovery Data Management with the ChemAxon platform= : Marcon Brazzarola, Aptuit
02. Expanding the scope of "literature data= " with document to structure tools: Alfonzo Poznan, Aptuit
03. Large and= smaller - how to approach a relationship to get the best results: Edith Ri= chter, Boehringer Ingelheim
04. Replacing Cheshire with Standardizer and= Structure Checker at Boehringer Ingelheim: Edith Richter, Boehringer Ingel= heim
05. A view from Lilly* : James Lumley, Eli Lilly
06. SureChEMBL = - Open Patent Data: Mark Davies, EMBL-EBI
07. Keynote: Ian Berry, Alex D= rijver, Evotec, ChemAxon
08. Farewell, PipelinePilot : Migrating the Exq= uiron cheminformatics platform to KNIME and the ChemAxon technology: Serge = Parel (Exquiron)
09. GSK: 5 years with ChemAxon: Richard Bolton, GSK
= 10. Physicochemical property based scoring scheme for design of an aminerg = GPCR targeted fragment library Fragment GPCR Score: =C3=81d=C3=A1m Andor Ke= lemen, Hungarian Academy of Sciences
11. iPPI=C2=ADDB: A user-friendly w= eb application to query a database of Protein-=C2=ADProtein Interactions in= hibitors: C=C3=A9line Labb=C3=A9, Inserm UMR-S 973
12. Implementing ISO = standard 11238 compliance with ChemAxon tools: Roger Sayle, NextMove Softwa= re
13. Migrating a legacy platform from the "DOS age" to Instant JChem -= easier than expected: Brian Kreiser, Peter Cseh, Niels Clauson-Kaas and Ch= emAxon
14. Building on the Instant JChem platform at Novartis : Anna Pel= liccioli, Novartis
15. From ISIS base and MS Access to a uniform IJC pla= tform in a small business environment: Torben Br=C3=B6mstrup, Priaxon
16= . CyBy2: A modular Rich Client for the chemical and biological Information = Management: Stefan H=C3=B6ck, Zurich University of Applied Sciences

= Impatient?   Browse presentation slides and video at our UGM Arch= ive: http://www.chemaxon.com/ugm-archive/

Alex Allardyce
Marketing Dir.
ChemAxon Ltd
Z=C3=A1hony u. 7. Building HX, Budapest, 1031 Hungar= y
= http://www.chemaxon.com
Tel: +361 453 0435
Fax: +361 4532659
mailto:aa]_[chemaxon.com
------=_Part_168476_928840778.1396961977580-- From owner-chemistry@ccl.net Tue Apr 8 10:34:01 2014 From: "Chris Swain swain_-_mac.com" To: CCL Subject: CCL: Cheminformatics on a Mac Message-Id: <-49898-140408103302-22131-3rhFGM9xtKC7TtLdP1a14A-.-server.ccl.net> X-Original-From: Chris Swain Content-transfer-encoding: 7BIT Content-type: text/plain; CHARSET=US-ASCII Date: Tue, 08 Apr 2014 15:32:49 +0100 MIME-version: 1.0 Sent to CCL by: Chris Swain [swain^mac.com] I recently needed to set up a new machine and since I often get asked questions about installing various packages I thought it might be useful to write a reasonably detailed account of how I went about installing and testing an extensive selection of cheminformatics tools. http://www.macinchem.org/reviews/cheminfo/cheminfoMac.php Comments or suggestions would be very welcome. Cheers Chris From owner-chemistry@ccl.net Tue Apr 8 15:32:00 2014 From: "Laura Roxana Tociu ltociu[#]princeton.edu" To: CCL Subject: CCL:G: Broken-symmetry Calculation Error Message-Id: <-49899-140408110739-32691-abj6zFEF+vxut26RVtuBog..server.ccl.net> X-Original-From: "Laura Roxana Tociu" Date: Tue, 8 Apr 2014 11:07:38 -0400 Sent to CCL by: "Laura Roxana Tociu" [ltociu{}princeton.edu] Dear all, I am very new to doing Broken Symmetry in Gaussian and I keep getting the error message: "Bad data into FinFrg." My system has 7 iron atoms that are antiferromagnetically coupled in such a way that the total spin is 3/2. This is of course a non-trivial case of antiferromagnetism but I still hope I can successfully model it in Gaussian 09. So far I have computed the high-spin wavefunction. From what I understand this high-spin wavefunction is used to generate wavefunctions for the fragments that I choose to build in Gaussview. Basically all that Gaussian needs to do with the initial high-spin wavefunction is restrict it to a certain fragment and then either change the spin sign or leave it as it is. Then the guess=(only,fragment) job generates a BS wavefunction for the total system by combining/superimposing these fragment wavefunctions. So what I think needs to happen, step by step, is: I open the log file of the high-spin calculation in Gaussview, I build my fragments (8 total, one for each Fe atom plus one for the rest of the molecule), I save an input file with the fragment multiplicities and charges, I specify guess= (fragment=N,only) in the keyword line, I make a copy of the .chk file of the high-spin calculation and give it the same name as the input file, save it in the same folder as the input file and then submit the job to Gaussian. However by doing so I got the above error. Any thoughts on why this happened? Thank you, Laura From owner-chemistry@ccl.net Tue Apr 8 16:07:00 2014 From: "Marta ML martamarin~!~um.es" To: CCL Subject: CCL: Platinum complexes Message-Id: <-49900-140408125056-21587-zd5Ei9k+Niz3MufhMLxLzg~~server.ccl.net> X-Original-From: "Marta ML" Date: Tue, 8 Apr 2014 12:50:54 -0400 Sent to CCL by: "Marta ML" [martamarin : um.es] Hello, I am trying to calculate the minimum energy of PtCl4 (2-) and PtCl3(-) by gen (b3lyp and LAND2LZ and EXP to Pt). Is the spin multiplicity 1 and 2, respectively? On the other hand, to the particular case of PtCl4(-2) the geometry extracted from output is D4h, but the structure contain a imagine frequency, so it is not a minimum. Does anyone know any paper in which the geometry paramaters of these structures are shown? Thanks in advance.