From owner-chemistry@ccl.net Wed Jan 20 11:26:01 2016 From: "Kevin Theisen kevin a ichemlabs.com" To: CCL Subject: CCL: ChemDoodle 8 and ChemDoodle 3D v2 are Available! Message-Id: <-51967-160120110131-18380-rwbWIatBll1nH9WbQnS8bA~~server.ccl.net> X-Original-From: "Kevin Theisen" Date: Wed, 20 Jan 2016 11:01:30 -0500 Sent to CCL by: "Kevin Theisen" [kevin#ichemlabs.com] We are pleased to announce that ChemDoodle v8 is available. Included are significant new features and improvements (details below). If you want to take advantage of these new features, you can check it out here: https://www.chemdoodle.com As a special gift, for a limited time, all users that purchase or upgrade to ChemDoodle v8 receive ChemDoodle 3D v2 for free! https://www.chemdoodle3d.com Also, all current ChemDoodle customers receive free access to ChemDoodle Mobile. Logging in with your registered username gives you full access to the ChemDoodle API via our cloud services. As always, we will continue to improve ChemDoodle and work on all of the requests we have received. Users like you help us make ChemDoodle the best option for chemical drawing and inspire us to continue. So please keep telling your students, friends and colleagues about ChemDoodle. Thank you! New features in ChemDoodle v8: 1. The graphics system has been improved even beyond current industry standards for graphics. Every bond merge and pixel was scrutinized. Chemical structures have never looked better. ChemDoodle provides the best graphics in chemistry, everything else is a waste of money. 2. Major IUPAC naming improvements, including very advanced ring systems. 3. Full support for Retina display Macs and support for high-DPI Windows hardware. 4. A new query structure system for defining sets of molecules and for searching partner services. 5. New powerful tools for drawing arbitrary rings and crown ethers to atoms and bonds. 6. Superscript and subscript merging to easily create atomic notations and other chemical text. 7. More specific cleaning tool for adjusting only a selection of a structure. 8. Text output options and improvements for EPS and SVG files in addition to PDF. 9. A dramatically improved Templates widget with new and more aesthetic templates. 10. Read in NTUPLES (multiple spectra) from JCAMP files. 11. Added support for both the SketchEl (el) and Crystallographic Information Format (cif) filetypes. 12. More support for working with the ChemDoodle Web Components. 13. Dozens of new BioArt graphics. 14. Performance improvements for faster work. 15. Dozens more new features: two new bond types, implicit hydrogen control, automatic IUPAC locant labelling, vastly improved condensed labels, search files based on query structures, recursive SMARTS, metric support for document aids and rulers, a new precise form for scaling a specific bond, many interface improvements and so much more. New features in ChemDoodle 3D v2: 1. Full Retina display support on Mac OS X. 2. Support for high DPI Windows hardware. 3. The visual specifications of the scene can now be applied to selected content, or individual objects, as opposed to the entire scene. Right-click on objects and select the Format menu item to show visual options for that object. New representation quick buttons are now available for modifying residue atoms and bonds, ribbon models and nucleic acid models in addition to non-residue atoms and bonds. 4. Protein and nucleic acid information can now be loaded from PDB files. Ribbon, trace and tube models can be generated for proteins. Ladder models can be generated for nucleic acids. The models are fully customizable. Control dimensions, alpha helix widths, coloring and more. Both B-spline and Catmull-Rom splines can be used to generate models. Water can be displayed as stars. Residue atoms can be controlled separately from hetatoms. Load PDB files by PDB id. 5. Periodic data can now be loaded from CIF files. Unit cells of any geometry are resolved. Functions for periodic systems will be provided in the Periodic menu. Build supercells. 6. An advanced selection system has been implemented. Select, deselect and reselect content. Select all, next molecule, inverse and by SMARTS. Use the new selection mode to select content or use the selection window to list the contents of the scene and select the content you wish to work with. The selection window is very advanced and will show you what you are currently hovering. 7. Fogging can now be defined in scenes using linear, exp1 or exp2 algorithms. Fog color can be defined as well as fog ranges. 8. A compass can be added on the bottom left of the scene or through the cameras origin. 9. 3D scenes can now be printed. 10. Added quick quality options in the View menu to quickly switch between a range of higher and lower quality rendering settings to allow you to improve graphics or performance. 11. Image export now allows for transparent backgrounds in capable image types. This allows you to easily use ChemDoodle 3D generated graphics in various media with custom backgrounds. 12. Many new smaller features: added an option to remove shadows from text, added projection menu items, certified the correct 3D stereochemistry is generated from 2D drawings, picking can now handle any number of objects, and more. 13. Updated to support ChemDoodle Web Components v7. Shapes can now be read/written using ChemDoodle JSON. 14. Your iChemLabs account can now be accessed from ChemDoodle 3D. ChemDoodle 3D customers receive a free account for accessing ChemDoodle Mobile. If you also have ChemDoodle desktop, this is the same account. 15. Dozens more improvements and additions. Sincerely, Kevin Theisen President, iChemLabs 458 Elizabeth Ave. Suite 5, Box #392 Somerset, NJ 08873 From owner-chemistry@ccl.net Wed Jan 20 13:48:01 2016 From: "Arturo Espinosa artuesp[*]um.es" To: CCL Subject: CCL: Trans azo benzene Message-Id: <-51968-160120131521-23219-BZ3ZruyQLjACxJ1vDIoyRw(-)server.ccl.net> X-Original-From: Arturo Espinosa Content-Type: multipart/alternative; boundary="------------040506030405080603050108" Date: Wed, 20 Jan 2016 19:15:22 +0100 MIME-Version: 1.0 Sent to CCL by: Arturo Espinosa [artuesp:um.es] This is a multi-part message in MIME format. --------------040506030405080603050108 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Dear John, some calculations on rotation energy profile for azobenzene and some model C^N-Pd(II) complexes, as well as a search related to the non planarity of the latter in the CSD, was published in 2003: DOI 10.1039/B302653A. Hope it helps! Regards, Arturo El 18/12/2015 a las 22:06, John McKelvey jmmckel*gmail.com escribió: > Hello, > > Could anyone comment on any recent calculated results on the > planarity, or lack thereof, of azobenzene? > > Thanks! > > John > -- > John McKelvey > 545 Legacy Pointe Dr > O'Fallon, MO 63376 > 636-294-5203 > jmmckel-$-gmail.com -- ------------------------------------------------------------------------ /*Dr. Arturo Espinosa **Ferao* Associate Professor Depto. de Química Orgánica, Facultad de Química Campus de Espinardo, Universidad de Murcia E-30071 Murcia (Spain) Phone: + 34 868 88 7489 Fax: + 34 868 88 4149 e-mail address: //artuesp- -um.es/ /Website: http://www.um.es/multipropchem/artuesp// --------------040506030405080603050108 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit
Dear John,
some calculations on rotation energy profile for azobenzene and some model C^N-Pd(II) complexes, as well as a search related to the non planarity of the latter in the CSD, was published in 2003: DOI 10.1039/B302653A.
Hope it helps!
Regards,
Arturo

El 18/12/2015 a las 22:06, John McKelvey jmmckel*gmail.com escribió:
Hello,

Could anyone comment on any recent calculated results on the planarity, or lack thereof, of azobenzene?

Thanks!

John
--
John McKelvey
545 Legacy Pointe Dr
O'Fallon, MO 63376
636-294-5203
jmmckel-$-gmail.com


--
 
Dr. Arturo Espinosa Ferao
Associate Professor
Depto. de Química Orgánica, Facultad de Química
Campus de Espinardo, Universidad de Murcia
E-30071 Murcia (Spain)
Phone: + 34 868 88 7489
Fax: + 34 868 88 4149
e-mail address: artuesp- -um.es
Website:  http://www.um.es/multipropchem/artuesp/
--------------040506030405080603050108-- From owner-chemistry@ccl.net Wed Jan 20 19:52:01 2016 From: "barry.hardy,,vtxmail.ch" To: CCL Subject: CCL: OpenTox Hackathon on Case-driven Data Analysis Message-Id: <-51969-160120195015-3636-Ds3Qor3mzsbk0vqkT4dE9A- -server.ccl.net> X-Original-From: barry.hardy^_^vtxmail.ch Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed Date: Thu, 21 Jan 2016 01:50:03 +0100 MIME-Version: 1.0 Sent to CCL by: barry.hardy%x%vtxmail.ch Consider joining us in Baltimore where we will we will combine technical and scientific hacking against a variety of datasets and cases of scientific and regulatory importance with a focus on alternative methods. OpenTox Hackathon on Case-driven Data Analysis 11-12 April 2016 Johns Hopkins University, Baltimore http://www.opentox.net/events/opentox-usa-2016 The workshop will take place before the Pan-American Conference for Alternative Methods. http://caat.jhsph.edu/programs/workshops/PanAmerican/ best regards Barry Hardy