From owner-chemistry@ccl.net Wed Oct 5 05:27:00 2011 From: "Lika S Lika stojanovicmljiljana##gmail.com" To: CCL Subject: CCL:G: Anisotropic hyperfine tensor in Gauussian Message-Id: <-45573-111005052527-27142-Kr20jGp+aWmT3wIi3h8WRQ+/-server.ccl.net> X-Original-From: "Lika S Lika" Date: Wed, 5 Oct 2011 05:25:25 -0400 Sent to CCL by: "Lika S Lika" [stojanovicmljiljana*gmail.com] > "Lika S stojanovicmljiljana*_*gmail.com" wrote: > > Sent to CCL by: "Lika S" [stojanovicmljiljana]=[gmail.com] > Hi all, > > can anybody please answer me in which coordinate system are the anisotropic hyperfine tensor in Gaussian calculated? Is that principal axis system of the moment of inertia? I would appreciate help. Thanks in advance. > > > Lika > > Ok, I know now, that's in the principal axis system of hyperfine coupling tensor. From owner-chemistry@ccl.net Wed Oct 5 08:48:01 2011 From: "parthiban srinivasan coparthi[]reverseinformatics.com" To: CCL Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment Message-Id: <-45574-111005044728-20789-XF4pxY5lL6qDWJ/X00zYDw]*[server.ccl.net> X-Original-From: "parthiban srinivasan" Date: Wed, 5 Oct 2011 04:47:24 -0400 Sent to CCL by: "parthiban srinivasan" [coparthi:+:reverseinformatics.com] Dear Members We would like to move from WNIDOWS to LINUX platform. As you may know that the Chemistry structure drawing tools, viz ChemDraw and ISIS Draw, which are supported only by WINDOWS and not by LINUX. We would like to know the possibilities of working with these softwares in linux environment. Alternately, are there any equivalent softwares available in the market which have all the features similar to ChemDraw and ISISDraw. Thank you very much in advance for your replies. Best regards Parthi From owner-chemistry@ccl.net Wed Oct 5 10:41:00 2011 From: "G. Gopakumar gopakumar.gopinadhan###googlemail.com" To: CCL Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment Message-Id: <-45575-111005101150-5617-ZCD/UHQjvgifhv7ByCzAHA()server.ccl.net> X-Original-From: "G. Gopakumar" Content-Type: multipart/alternative; boundary=0022159f036a57499504ae8dc95b Date: Wed, 5 Oct 2011 16:11:38 +0200 MIME-Version: 1.0 Sent to CCL by: "G. Gopakumar" [gopakumar.gopinadhan,+,googlemail.com] --0022159f036a57499504ae8dc95b Content-Type: text/plain; charset=ISO-8859-1 Hi Parthi, I would strongly recommend "ChemDoodle" I find it better than ChemDraw or ISISDraw. Please see: http://www.chemdoodle.com/ with kind regards -Gopakumar On 5 October 2011 10:47, parthiban srinivasan coparthi[] reverseinformatics.com wrote: > > Sent to CCL by: "parthiban srinivasan" [coparthi:+:reverseinformatics.com > ] > Dear Members > > We would like to move from WNIDOWS to LINUX platform. > > As you may know that the Chemistry structure drawing tools, viz ChemDraw > and ISIS Draw, which are supported only by WINDOWS and not by LINUX. We > would like to know the possibilities of working with these softwares in > linux environment. Alternately, are there any equivalent softwares available > in the market which have all the features similar to ChemDraw and ISISDraw. > > Thank you very much in advance for your replies. > > Best regards > Parthi> > > --0022159f036a57499504ae8dc95b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Parthi,

=A0=A0 I would strongly recommend "ChemDoodle"<= br>I find it better than ChemDraw or ISISDraw.

Please see:

<= a href=3D"http://www.chemdoodle.com/">http://www.chemdoodle.com/
with kind regards

-Gopakumar



On 5 October 2011 = 10:47, parthiban srinivasan coparthi[]reverseinformatics.com <owner-chemistry[*]ccl.net> wrote:

Sent to CCL by: "parthiban =A0srinivasan" [coparthi:+:reverseinformatics.com= ]
Dear Members

We would like to move from WNIDOWS to LINUX platform.

As you may know that the Chemistry structure drawing tools, viz ChemDraw = =A0and ISIS Draw, which are supported only by WINDOWS and not by LINUX. =A0= We would like to know the possibilities of working with these softwares in = linux environment. Alternately, are there any equivalent softwares availabl= e in the market which have all the features similar to ChemDraw and ISISDra= w.

Thank you very much in advance for your replies.

Best regards
Parthi



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--0022159f036a57499504ae8dc95b-- From owner-chemistry@ccl.net Wed Oct 5 11:16:00 2011 From: "Victor Rosas Garcia rosas.victor(-)gmail.com" To: CCL Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment Message-Id: <-45576-111005103042-11027-1eylyLt+3Bdx8NrluE8rkw###server.ccl.net> X-Original-From: Victor Rosas Garcia Content-Type: multipart/alternative; boundary=0015174beaacb7bf7904ae8e0c46 Date: Wed, 5 Oct 2011 09:30:28 -0500 MIME-Version: 1.0 Sent to CCL by: Victor Rosas Garcia [rosas.victor++gmail.com] --0015174beaacb7bf7904ae8e0c46 Content-Type: text/plain; charset=ISO-8859-1 Hello Parthi, I have used BKChem for several years for publication-quality structural drawings without much of a problem. It is platform-independent because it is based on Python. Some distributions, such as Debian and Ubuntu, include it in their repositories, but you can also download it from: http://bkchem.zirael.org/ It can produce nice EPS, PNG and PDF images and its main drawback is that it cannot export to TIFF format, that some journals prefer. It can also export to OpenOffice Draw format, so it gives you a lot of flexibility about how to incorporate drawings into your manuscript. Hope this helps. Victor You can also try ChemTool, EasyChem and XDrawChem, all available from the Ubuntu repositories. 2011/10/5 parthiban srinivasan coparthi[]reverseinformatics.com < owner-chemistry ~ ccl.net> > > Sent to CCL by: "parthiban srinivasan" [coparthi:+:reverseinformatics.com > ] > Dear Members > > We would like to move from WNIDOWS to LINUX platform. > > As you may know that the Chemistry structure drawing tools, viz ChemDraw > and ISIS Draw, which are supported only by WINDOWS and not by LINUX. We > would like to know the possibilities of working with these softwares in > linux environment. Alternately, are there any equivalent softwares available > in the market which have all the features similar to ChemDraw and ISISDraw. > > Thank you very much in advance for your replies. > > Best regards > Parthi> > > --0015174beaacb7bf7904ae8e0c46 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello Parthi,

I have used BKChem for several years for publication-q= uality structural drawings without much of a problem. It is platform-indepe= ndent because it is based on Python.=A0 Some distributions, such as Debian = and Ubuntu, include it in their repositories, but you can also download it = > from: http://bkchem.zirael.org/ It can produce nice EPS, PNG and PDF images and its main drawback is that i= t cannot export to TIFF format, that some journals prefer.=A0 It can also e= xport to OpenOffice Draw format, so it gives you a lot of flexibility about= how to incorporate drawings into your manuscript.

Hope this helps.

Victor

You can also try ChemTool, EasyCh= em and XDrawChem, all available from the Ubuntu repositories.

2011/10/5 parthiban srinivasan coparthi[]reverseinformatics.com &= lt;owner-chemistry ~ ccl.net&g= t;

Sent to CCL by: "parthiban =A0srinivasan" [coparthi:+:reverseinformatics.com= ]
Dear Members

We would like to move from WNIDOWS to LINUX platform.

As you may know that the Chemistry structure drawing tools, viz ChemDraw = =A0and ISIS Draw, which are supported only by WINDOWS and not by LINUX. =A0= We would like to know the possibilities of working with these softwares in = linux environment. Alternately, are there any equivalent softwares availabl= e in the market which have all the features similar to ChemDraw and ISISDra= w.

Thank you very much in advance for your replies.

Best regards
Parthi



-=3D This is automatically added to each message by the mailing script =3D-=
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--0015174beaacb7bf7904ae8e0c46-- From owner-chemistry@ccl.net Wed Oct 5 11:51:00 2011 From: "Richard Compton Richard.Compton(a)accelrys.com" To: CCL Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment Message-Id: <-45577-111005100012-12458-pzofHYUuoUsaVGNkCJ7vLw(-)server.ccl.net> X-Original-From: Richard Compton Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 5 Oct 2011 14:59:42 +0100 MIME-Version: 1.0 Sent to CCL by: Richard Compton [Richard.Compton]_[accelrys.com] Hi Parthi, You may want to take a look at JDraw - http://accelrys.com/products/informatics/cheminformatics/draw/jdraw-demo.html A comparison of JDraw, ISIS/Draw and Accelrys Draw is available at: http://accelrys.com/products/pdf/jdraw-comparison.pdf Kind Regards, Richard -----Original Message----- > From: owner-chemistry+rcompton==accelrys.com**ccl.net [mailto:owner-chemistry+rcompton==accelrys.com**ccl.net] On Behalf Of parthiban srinivasan coparthi[]reverseinformatics.com Sent: 05 October 2011 09:47 To: Richard Compton Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment Sent to CCL by: "parthiban srinivasan" [coparthi:+:reverseinformatics.com] Dear Members We would like to move from WNIDOWS to LINUX platform. As you may know that the Chemistry structure drawing tools, viz ChemDraw and ISIS Draw, which are supported only by WINDOWS and not by LINUX. We would like to know the possibilities of working with these softwares in linux environment. Alternately, are there any equivalent softwares available in the market which have all the features similar to ChemDraw and ISISDraw. Thank you very much in advance for your replies. Best regards Parthihttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtAccelrys Limited (http://accelrys.com) Registered office: 334 Cambridge Science Park, Cambridge, CB4 0WN, UK Registered in England: 2326316 From owner-chemistry@ccl.net Wed Oct 5 12:26:01 2011 From: "Joseph Tucker joe.tucker(0)scienomics.com" To: CCL Subject: CCL: Announcing consortium for advanced Monte Carlo simulations Message-Id: <-45578-111005104517-13635-IGv/jyO1Umf6iAyun5RAnQ,server.ccl.net> X-Original-From: "Joseph Tucker" Date: Wed, 5 Oct 2011 10:45:14 -0400 Sent to CCL by: "Joseph Tucker" [joe.tucker(0)scienomics.com] Scienomics has the pleasure to announce our 'Advanced Monte Carlo Simulations for Materials Properties' consortium which aims to develop a comprehensive, generalized and extensible software package offering the most advanced Monte Carlo schemes. This tool will enable the application of these sophisticated techniques to systems which are not handled by current Monte Carlo implementations. Recent developments in Monte Carlo techniques - and in particular those related to connectivity altering moves - present a robust approach to relaxing complex molecular systems and therefore enable reliable prediction of configurational properties as well as physical properties such as the chemical potential. The deliverables from this consortium will boost the use of Monte Carlo simulations for materials presenting large configuration relaxation times and will also enable the study of separations and phase equilibria related problems. Consortium activities will cover needs in a range of industrial segments: (Coatings, Chemicals, Adhesives, Oil, Packaging, Rubbers, Electronics, Additives, Personal care, Optics and Cleantech) and will focus on the following areas: * Simulations for accurate predictions of polymer properties * Simulations for phase equilibria and adsorption * Prediction of the chemical potential of small and medium sized molecules The consortium activities will start in January 2012. For more information please contact : info^scienomics.com From owner-chemistry@ccl.net Wed Oct 5 13:01:00 2011 From: "Igor Filippov Contr igorf---helix.nih.gov" To: CCL Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment Message-Id: <-45579-111005104932-15933-pAYEQfwvtfYRz819Ec2p8Q/a\server.ccl.net> X-Original-From: "Igor Filippov [Contr]" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="UTF-8" Date: Wed, 5 Oct 2011 10:57:50 -0400 MIME-Version: 1.0 Sent to CCL by: "Igor Filippov [Contr]" [igorf::helix.nih.gov] Marvinsketch works quite well on Linux, as well as OSX and Windows. Igor On Wed, 2011-10-05 at 04:47 -0400, parthiban srinivasan coparthi[]reverseinformatics.com wrote: > Sent to CCL by: "parthiban srinivasan" [coparthi:+:reverseinformatics.com] > Dear Members > > We would like to move from WNIDOWS to LINUX platform. > > As you may know that the Chemistry structure drawing tools, viz ChemDraw and ISIS Draw, which are supported only by WINDOWS and not by LINUX. We would like to know the possibilities of working with these softwares in linux environment. Alternately, are there any equivalent softwares available in the market which have all the features similar to ChemDraw and ISISDraw. > > Thank you very much in advance for your replies. > > Best regards > Parthi> > From owner-chemistry@ccl.net Wed Oct 5 13:35:00 2011 From: "Y. Yuan echemistry]|[yahoo.com" To: CCL Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment Message-Id: <-45580-111005111641-11402-FW+Ji33PbD/AVhBPuWJjvg---server.ccl.net> X-Original-From: "Y. Yuan" Content-Type: multipart/alternative; boundary="-2002498609-1531060446-1317827790=:28409" Date: Wed, 5 Oct 2011 08:16:30 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Y. Yuan" [echemistry|*|yahoo.com] ---2002498609-1531060446-1317827790=:28409 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi=A0Parthi,=0A=0AYes, there are many alternatives:=0A=0ATry Javascript Che= mical Structure Editors, working on all platforms including iPad and other = tablets=0A1. JSDraw: http://www.jsdraw.com . And OLN Cloud lets you be able= to save structures on the cloud: http://www.olncloud.com=A0=0A2. ChemWrite= r: http://www.chemwriter.com=0A=0AAnd Java ones, but make sure you have Jav= a, the right version of Java, installed:=0A1. JChemPaint=0A2. Marvin=0A=0A= =0ATony Yuan=0AScilligence=0Ahttp://www.scilligence.com/=0A=0A=0A__________= ______________________=0AFrom: parthiban srinivasan coparthi[]reverseinform= atics.com =0ATo: "Yuan, Tony " =0ASent: Wednesday, October 5, 2011 4:47 AM=0ASubject: CCL: Chem= sitry Structure Drawing Tools in Linux environment=0A=0A=0ASent to CCL by: = "parthiban=A0 srinivasan" [coparthi:+:reverseinformatics.com]=0ADear Member= s=0A=0AWe would like to move from WNIDOWS to LINUX platform. =0A=0AAs you m= ay know that the Chemistry structure drawing tools, viz ChemDraw=A0 and ISI= S Draw, which are supported only by WINDOWS and not by LINUX.=A0 We would l= ike to know the possibilities of working with these softwares in linux envi= ronment. Alternately, are there any equivalent softwares available in the m= arket which have all the features similar to ChemDraw and ISISDraw.=0A=0ATh= ank you very much in advance for your replies.=0A=0ABest regards=0AParthi= =0A=0A=0A=0A-=3D This is automatically added to each message by the mailing= script =3D-=0ATo recover the email address of the author of the message, p= lease change=0Athe strange characters on the top line to the #%# sign. You ca= n also=0A=0A=0AE-mail = to subscribers: CHEMISTRY#%#ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net/= cgi-bin/ccl/send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQUE= ST#%#ccl.net or use=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_mes= sage=0A=0A=0A=A0 =A0 =A0 http://www.ccl.net/chemistr= y/sub_unsub.shtml=0A=0ABefore posting, check wait time at: http://www.ccl.n= et=0A=0A=0AConferences: http://server.ccl.net/= chemistry/announcements/conferences/=0A=0ASearch Messages: http://www.ccl.n= et/chemistry/searchccl/index.shtml=0A=0AIf your mail bounces from CCL with = 5.7.1 error, check:=0A=A0 =A0 =A0=0A=0ARTFI= : http://www.ccl.net/chemistry/aboutccl/instructions/ ---2002498609-1531060446-1317827790=:28409 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hi Parthi,<= /div>

Yes, there are many alternatives:

Try Javascript Chemical Structure Editors, working on all platform= s including iPad and other tablets
1. JSDraw: http://www.jsdraw.c= om . And OLN Cloud lets you be able to save structures on the cloud: http:/= /www.olncloud.com 
2. ChemWriter: http://www.chemwriter.com<= /div>

And Java ones, but make sure you have Java, the ri= ght version of Java, installed:
1. JChemPaint
2. Marvin=


Tony Yuan
Scilligence
http://www.scilligence.com/


From: parthiban srinivasan coparthi[]r= everseinformatics.com <owner-chemistry#%#ccl.net>
To: "Yuan, Tony " <echemistry#%#yah= oo.com>
Sent: Wednes= day, October 5, 2011 4:47 AM
Subje= ct: CCL: Chemsitry Structure Drawing Tools in Linux environment<= br>


Sent to CCL by: "parthiban  srinivasan" [coparthi:+:= reverseinformatics.com]
Dear Members

We would like to move from = WNIDOWS to LINUX platform.

As you may know that the Chemistry stru= cture drawing tools, viz ChemDraw  and ISIS Draw, which are supported = only by WINDOWS and not by LINUX.  We would like to know the possibili= ties of working with these softwares in linux environment. Alternately, are= there any equivalent softwares available in the market which have all the featur= es similar to ChemDraw and ISISDraw.

Thank you very much in advance= for your replies.

Best regards
Parthi



-=3D This = is automatically added to each message by the mailing script =3D-
To rec= over the email address of the author of the message, please change
the s= trange characters on the top line to the #%# sign. You can also
look up th= e X-Original-From: line in the mail header.

E-mail to subscribers: <= a ymailto=3D"mailto:CHEMISTRY#%#ccl.net" href=3D"mailto:CHEMISTRY#%#ccl.net">CH= EMISTRY#%#ccl.net or use:
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E-mail to administrators: CHEMISTRY-REQUEST#%#ccl.net or use
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Search Messages: http://www.ccl.net/chemistry/search= ccl/index.shtml

If your mail bounces from CCL with 5.7.1 error, = check:
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=
---2002498609-1531060446-1317827790=:28409-- From owner-chemistry@ccl.net Wed Oct 5 14:10:00 2011 From: "Joe Polak joe**ichemlabs.com" To: CCL Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment Message-Id: <-45581-111005095920-12312-DMaBY7VuaJZ0VAMhiq/Tog:-:server.ccl.net> X-Original-From: Joe Polak Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 05 Oct 2011 09:59:07 -0400 MIME-Version: 1.0 Sent to CCL by: Joe Polak [joe!=!ichemlabs.com] Hello Parthi, ChemDoodle is fully supported on Linux. It also has web and mobile extensions. http://www.chemdoodle.com Also, if you're interested in Linux alternatives to other academic research software, this page lists some: http://www.brighthub.com/computing/linux/articles/106507.aspx Joe Polak Senior Developer iChemLabs On 10/5/11 4:47 AM, parthiban srinivasan coparthi[]reverseinformatics.com wrote: > Sent to CCL by: "parthiban srinivasan" [coparthi:+:reverseinformatics.com] > Dear Members > > We would like to move from WNIDOWS to LINUX platform. > > As you may know that the Chemistry structure drawing tools, viz ChemDraw and ISIS Draw, which are supported only by WINDOWS and not by LINUX. We would like to know the possibilities of working with these softwares in linux environment. Alternately, are there any equivalent softwares available in the market which have all the features similar to ChemDraw and ISISDraw. > > Thank you very much in advance for your replies. > > Best regards > Parthi> > > > From owner-chemistry@ccl.net Wed Oct 5 15:26:00 2011 From: "David Close closed~~etsu.edu" To: CCL Subject: CCL:G: G98 and G03 on 4-core machines Message-Id: <-45582-111005152444-3487-UtyzUR6SapzlwoxqiAFInA[#]server.ccl.net> X-Original-From: "David Close" Date: Wed, 5 Oct 2011 15:24:41 -0400 Sent to CCL by: "David Close" [closed]~[etsu.edu] I have been using G98 on a quad core machine for a number of years. This is a 32-bit version of the program. One has to assign memory to the 4 processor with a command like: echo 356515840 >/proc/sys/kernel/shmmax, and add the line Nprocs=4 to the input. I am visiting a lab that has G03 installed on a 64-bit machine. It seems to be running ok, but things are different. On the 32-bit machine I can see 4 processors running with a ps command. On the 64-bit machine I see only 1 l502 job. Is this normal? Also it doesnt seem to be necessary to divide up available memory on the 64-bit machine. Why is this? Regards, Dave Close. From owner-chemistry@ccl.net Wed Oct 5 16:01:00 2011 From: "Bennett, Jacqueline (bennetjs###oneonta.edu) bennetjs###oneonta.edu" To: CCL Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment Message-Id: <-45583-111005123513-4928-Usu0dEtqcuEEaU8x86m3Dw-x-server.ccl.net> X-Original-From: "Bennett, Jacqueline (bennetjs],[oneonta.edu)" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 5 Oct 2011 12:35:01 -0400 MIME-Version: 1.0 Sent to CCL by: "Bennett, Jacqueline (bennetjs||oneonta.edu)" [bennetjs||oneonta.edu] Parthi, ChemDoodle is a very nice program (http://chemdoodle.com) that supports Linux and Mac, as well as Windows. It does most of what ChemDraw does and quite a few things it doesn't. Go to their website and check out some of the videos and download the free trial. There's also an iOS app, if you're into that sort of thing. Jacqueline On Oct 5, 2011, at 4:47 AM, parthiban srinivasan coparthi[]reverseinformatics.com wrote: > > Sent to CCL by: "parthiban srinivasan" [coparthi:+:reverseinformatics.com] > Dear Members > > We would like to move from WNIDOWS to LINUX platform. > > As you may know that the Chemistry structure drawing tools, viz ChemDraw and ISIS Draw, which are supported only by WINDOWS and not by LINUX. We would like to know the possibilities of working with these softwares in linux environment. Alternately, are there any equivalent softwares available in the market which have all the features similar to ChemDraw and ISISDraw. > > Thank you very much in advance for your replies. > > Best regards > Parthi> > From owner-chemistry@ccl.net Wed Oct 5 16:36:00 2011 From: "Derek J. Cashman derek.cashman(a)gmail.com" To: CCL Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment Message-Id: <-45584-111005134405-12312-0R3agrqJ/SLf/diR5qL7hg]-[server.ccl.net> X-Original-From: "Derek J. Cashman" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 5 Oct 2011 13:43:54 -0400 MIME-Version: 1.0 Sent to CCL by: "Derek J. Cashman" [derek.cashman-x-gmail.com] > We would like to move from WNIDOWS to LINUX platform. > > As you may know that the Chemistry structure drawing tools, viz ChemDraw  and ISIS Draw, which are supported only by WINDOWS and not by LINUX.  We would like to know the possibilities of working with these softwares in linux environment. Alternately, are there any equivalent softwares available in the market which have all the features similar to ChemDraw and ISISDraw. > > Thank you very much in advance for your replies. If you have a license for the Windows version of ChemDraw and you don't want to give it up by switching to Linux, you don't have to. Just run Windows virtually inside of Linux: http://www.vmware.com/ It works quite well for running Microsoft Office applications on a Linux workstation as well. Plus, there's a version of VMware for Mac OS X as well (though you don't need it to run MS Office on a Mac since there's a native Mac version available). I've been using VMware for several years now, and it's quite stable for those few yet necessary Windows apps that you just can't live without,. . . Derek J. Cashman, Ph.D. derek.cashman^gmail.com "A Drug is any substance which, when injected into a rat, produces a publishable, scientific paper." From owner-chemistry@ccl.net Wed Oct 5 17:11:00 2011 From: "Venable, Richard (NIH/NHLBI) E venabler(~)nhlbi.nih.gov" To: CCL Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment Message-Id: <-45585-111005131939-20526-sA5rEy3tm3NHcv2v4dP91g__server.ccl.net> X-Original-From: "Venable, Richard (NIH/NHLBI) [E]" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 5 Oct 2011 13:19:26 -0400 MIME-Version: 1.0 Sent to CCL by: "Venable, Richard (NIH/NHLBI) [E]" [venabler(0)nhlbi.nih.gov] I took most of the Ubuntu packages listed for a test drive, and found I liked ChemTool the best for making 2D chemical drawings, esp. the interface to xfig for markup. -- Rick Venable 5635 FL/T906 Membrane Biophysics Section NIH/NHLBI Lab. of Computational Biology Bethesda, MD 20892-9314 U.S.A. (301) 496-1905 venabler AT nhlbi*nih*gov > From: "Barry Hardy barry.hardy*o*vtxmail.ch" > Reply-To: CCL Subscribers > Date: Wed, 5 Oct 2011 10:30:28 -0400 To: "Venable, Richard (NIH/NHLBI) [E]" > Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment Hello Parthi, I have used BKChem for several years for publication-quality structural drawings without much of a problem. It is platform-independent because it is based on Python. Some distributions, such as Debian and Ubuntu, include it in their repositories, but you can also download it > from: http://bkchem.zirael.org/ It can produce nice EPS, PNG and PDF images and its main drawback is that it cannot export to TIFF format, that some journals prefer. It can also export to OpenOffice Draw format, so it gives you a lot of flexibility about how to incorporate drawings into your manuscript. Hope this helps. Victor You can also try ChemTool, EasyChem and XDrawChem, all available from the Ubuntu repositories. 2011/10/5 parthiban srinivasan coparthi[]reverseinformatics.com > Sent to CCL by: "parthiban srinivasan" [coparthi:+:reverseinformatics.com] Dear Members We would like to move from WNIDOWS to LINUX platform. As you may know that the Chemistry structure drawing tools, viz ChemDraw and ISIS Draw, which are supported only by WINDOWS and not by LINUX. We would like to know the possibilities of working with these softwares in linux environment. Alternately, are there any equivalent softwares available in the market which have all the features similar to ChemDraw and ISISDraw. Thank you very much in advance for your replies. Best regards ParthiE-mail to subscribers: CHEMISTRY^^ccl.net or use:E-mail to administrators: CHEMISTRY-REQUEST^^ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Wed Oct 5 17:46:00 2011 From: "Arne Dieckmann adieckma=googlemail.com" To: CCL Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment Message-Id: <-45586-111005123746-7320-3s7dA6s3iGvgVW68U3wihw|-|server.ccl.net> X-Original-From: Arne Dieckmann Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary=Apple-Mail-1-223038148 Date: Wed, 5 Oct 2011 09:37:31 -0700 Mime-Version: 1.0 (iPhone Mail 8L1) Sent to CCL by: Arne Dieckmann [adieckma**googlemail.com] --Apple-Mail-1-223038148 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Hi, to produce publication quality figures you want to use ChemDraw or IsisDraw.= JDraw and Chemdoodle produce crappy structures and you will recognize those= immediately in lots of physical/theoretical chemistry journals by their str= ange look. I have tried those myself. My recommendation is to run ChemDraw i= n a virtual machine. It's not fun, but gives you good results.=20 Cheers, Arne On Oct 5, 2011, at 7:30 AM, "Victor Rosas Garcia rosas.victor(-)gmail.com" <= owner-chemistry::ccl.net> wrote: > Hello Parthi, >=20 > I have used BKChem for several years for publication-quality structural dr= awings without much of a problem. It is platform-independent because it is b= ased on Python. Some distributions, such as Debian and Ubuntu, include it i= n their repositories, but you can also download it > from: http://bkchem.zir= ael.org/ > It can produce nice EPS, PNG and PDF images and its main drawback is that i= t cannot export to TIFF format, that some journals prefer. It can also expo= rt to OpenOffice Draw format, so it gives you a lot of flexibility about how= to incorporate drawings into your manuscript. >=20 > Hope this helps. >=20 > Victor >=20 > You can also try ChemTool, EasyChem and XDrawChem, all available from the U= buntu repositories. >=20 > 2011/10/5 parthiban srinivasan coparthi[]reverseinformatics.com >=20 > Sent to CCL by: "parthiban srinivasan" [coparthi:+:reverseinformatics.com= ] > Dear Members >=20 > We would like to move from WNIDOWS to LINUX platform. >=20 > As you may know that the Chemistry structure drawing tools, viz ChemDraw a= nd ISIS Draw, which are supported only by WINDOWS and not by LINUX. We woul= d like to know the possibilities of working with these softwares in linux en= vironment. Alternately, are there any equivalent softwares available in the m= arket which have all the features similar to ChemDraw and ISISDraw. >=20 > Thank you very much in advance for your replies. >=20 > Best regards > Parthi >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script =3D= - >=20 >=20 >=20 > E-mail to subscribers: CHEMISTRY^^ccl.net or use:>=20 > E-mail to administrators: CHEMISTRY-REQUEST^^ccl.net or use>=20>=20>=20>=20>=20 >=20>=20>=20 >=20 >=20 --Apple-Mail-1-223038148 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8
Hi,

to produce= publication quality figures you want to use ChemDraw or IsisDraw. JDraw and= Chemdoodle produce crappy structures and you will recognize those immediate= ly in lots of physical/theoretical chemistry journals by their strange look.= I have tried those myself. My recommendation is to run ChemDraw in a virtua= l machine. It's not fun, but gives you good results. 

Cheers,
Arne

On Oct 5, 2011, at 7:30 AM, "Victor Ro= sas Garcia rosas.victor(-)gmail.com" <owner-chemistry::ccl.net> wro= te:

Hello Parthi,
=
I have used BKChem for several years for publication-quality structural d= rawings without much of a problem. It is platform-independent because it is b= ased on Python.  Some distributions, such as Debian and Ubuntu, include= it in their repositories, but you can also download it > from: http://bkc= hem.zirael.org/
It can produce nice EPS, PNG and PDF images and its main drawback is that it= cannot export to TIFF format, that some journals prefer.  It can also e= xport to OpenOffice Draw format, so it gives you a lot of flexibility about h= ow to incorporate drawings into your manuscript.

Hope this helps.

Victor

You can also try ChemTool, EasyChe= m and XDrawChem, all available from the Ubuntu repositories.

2011/10/5 parthiban srinivasan coparthi[]reversei= nformatics.com <owner-chemistry^^ccl.net>

Sent to CCL by: "parthiban  srinivasan" [coparthi:+:reverseinformatics.com]
Dear Members

We would like to move from WNIDOWS to LINUX platform.

As you may know that the Chemistry structure drawing tools, viz ChemDraw &nb= sp;and ISIS Draw, which are supported only by WINDOWS and not by LINUX. &nbs= p;We would like to know the possibilities of working with these softwares in= linux environment. Alternately, are there any equivalent softwares availabl= e in the market which have all the features similar to ChemDraw and ISISDraw= .

Thank you very much in advance for your replies.

Best regards
Parthi



-=3D This is automatically added to each message by the mailing script =3D-<= br>


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= --Apple-Mail-1-223038148-- From owner-chemistry@ccl.net Wed Oct 5 18:21:00 2011 From: "Andrew Orry andy|-|molsoft.com" To: CCL Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment Message-Id: <-45587-111005131514-16459-y2BiyqTsar6py5/6kGAjFA()server.ccl.net> X-Original-From: Andrew Orry Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 05 Oct 2011 10:18:36 -0700 MIME-Version: 1.0 Sent to CCL by: Andrew Orry [andy:+:molsoft.com] Parthi, The ICM-Chemist software runs on Linux, Mac and Windows. ICM-Chemist contains chemical sketching and editing tools as well as a chemical spreadsheet environment for data analysis. For a full description of the features see http://www.molsoft.com/icm-chemist.html Thanks, Andy On 10/5/2011 1:47 AM, parthiban srinivasan coparthi[]reverseinformatics.com wrote: > Sent to CCL by: "parthiban srinivasan" [coparthi:+:reverseinformatics.com] > Dear Members > > We would like to move from WNIDOWS to LINUX platform. > > As you may know that the Chemistry structure drawing tools, viz ChemDraw and ISIS Draw, which are supported only by WINDOWS and not by LINUX. We would like to know the possibilities of working with these softwares in linux environment. Alternately, are there any equivalent softwares available in the market which have all the features similar to ChemDraw and ISISDraw. > > Thank you very much in advance for your replies. > > Best regards > Parthi> -- Andrew Orry Ph.D. MolSoft LLC Senior Research Scientist 11199 Sorrento Valley Road, S209 San Diego CA 92121 Tel: 858-625-2000 x108 Fax: 828-625-2888 www.molsoft.com From owner-chemistry@ccl.net Wed Oct 5 18:55:01 2011 From: "Scott Dixon scott**daylight.com" To: CCL Subject: CCL: New Daylight Cheminformatics sofware release Message-Id: <-45588-111005171739-17506-jShlJeYtnjKXGtLCg6zBpQ!=!server.ccl.net> X-Original-From: Scott Dixon Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Wed, 5 Oct 2011 14:17:29 -0700 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Scott Dixon [scott^daylight.com] Daylight Chemical Information Systems, Inc. is pleased to announce that Daylight Software v.4.95 is now released and available for downloading at www.daylight.com/download. DAYCART NOW AVAILABLE FOR POSTGRESQL Daycart functionality is now provided under Postgresql 8.4.x and 9.0.x. Daycart under Postgresql provides a full functional interface and rapid row-at-a-time searching. The full release notes and licensing information are available at http://www.daylight.com or for more information contact support]*[daylight.com Scott Dixon Daylight CIS From owner-chemistry@ccl.net Wed Oct 5 19:30:00 2011 From: "Daniel Glossman-Mitnik dglossman%%gmail.com" To: CCL Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment Message-Id: <-45589-111005153920-28430-RyhGKDb5O7QGC/0mkpNvdw[A]server.ccl.net> X-Original-From: Daniel Glossman-Mitnik Content-Type: multipart/alternative; boundary=00151747806449a4e204ae925c68 Date: Wed, 5 Oct 2011 13:39:03 -0600 MIME-Version: 1.0 Sent to CCL by: Daniel Glossman-Mitnik [dglossman-*-gmail.com] --00151747806449a4e204ae925c68 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hello, Although I have been checking the Web pages you mentioned, I could not find any software for the Ipad (although they say that works on it). I have checked the Scilligence web page too. Can you help me in getting these apps for the Ipad? Best regards, Daniel ***************************************************************************= ************************************ Dr. Daniel Glossman-Mitnik Centro de Investigaci=C3=B3n en Materiales Avanzados, SC Departamento de Simulaci=C3=B3n Computacional y Modelado Molecular Miguel de Cervantes 120 - Comp. Ind. Chihuahua - Chihuahua, Chih 31109, Mexico Phone: +52 614 4391151 Secretary/FAX: +52 614 4391130 Lab: +52 614 4394805 E-mail: daniel.glossman%a%cimav.edu.mx dglossman%a%gmail.com WWW: http://www.cimav.edu.mx/cv/daniel.glossman http://blogs.cimav.edu.mx/daniel.glossman ***************************************************************************= ************************************ 2011/10/5 Y. Yuan echemistry]|[yahoo.com > Hi Parthi, > > Yes, there are many alternatives: > > Try Javascript Chemical Structure Editors, working on all platforms > including iPad and other tablets > 1. JSDraw: http://www.jsdraw.com . And OLN Cloud lets you be able to save > structures on the cloud: http://www.olncloud.com > 2. ChemWriter: http://www.chemwriter.com > > And Java ones, but make sure you have Java, the right version of Java, > installed: > 1. JChemPaint > 2. Marvin > > > Tony Yuan > Scilligence > http://www.scilligence.com/ > > ------------------------------ > *From:* parthiban srinivasan coparthi[]reverseinformatics.com ccl.net> > *To:* "Yuan, Tony " > *Sent:* Wednesday, October 5, 2011 4:47 AM > *Subject:* CCL: Chemsitry Structure Drawing Tools in Linux environment > > > Sent to CCL by: "parthiban srinivasan" [coparthi:+:reverseinformatics.co= m > ] > Dear Members > > We would like to move from WNIDOWS to LINUX platform. > > As you may know that the Chemistry structure drawing tools, viz ChemDraw > and ISIS Draw, which are supported only by WINDOWS and not by LINUX. We > would like to know the possibilities of working with these softwares in > linux environment. Alternately, are there any equivalent softwares availa= ble > in the market which have all the features similar to ChemDraw and ISISDra= w. > > Thank you very much in advance for your replies. > > Best regards > Parthi > > > > -=3D This is automatically added to each message by the mailing script = =3D-> the strange characters on the top line to the : sign. You can also> > E-mail to subscribers: CHEMISTRY:ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST:ccl.net or use> > > > > --00151747806449a4e204ae925c68 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hello,

Although I have been checking the Web pages you m= entioned, I could not find any software=C2=A0
for the Ipad (altho= ugh they say that works on it). I have checked the Scilligence web page too= .
Can you help me in getting these apps for the Ipad?

Best regards,

Daniel


******************************************************= *********************************************************
Dr. Daniel Glossman-Mitnik
Centro de Investigaci=C3=B3n en Materiales Av= anzados, SC
Departamento de Simulaci=C3=B3n Computacional y Modelado Mol= ecular
Miguel de Cervantes 120 - Comp. Ind. Chihuahua - Chihuahua, Chih = 31109, Mexico
Phone: +52 614 4391151=C2=A0=C2=A0 Secretary/FAX: +52 614 4391130=C2=A0 =C2= =A0 Lab: +52 614 4394805
E-mail:=C2=A0 daniel.glossman%a%cimav.edu.mx=C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 dglossman%a%gmail.com
WWW:=C2=A0 http://ww= w.cimav.edu.mx/cv/daniel.glossman
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 http:/= /blogs.cimav.edu.mx/daniel.glossman
***************************************************************************= ************************************


2011/10/5 Y. Yuan echemistry]|[yahoo.com <owner-chemistry%a%ccl.net>
Hi=C2=A0Parthi,

Yes, there are many alternatives:

= Try Javascript Chemical Structure Editors, working on all platforms includi= ng iPad and other tablets
1. JSDraw: http://= www.jsdraw.com . And OLN Cloud lets you be able to save structures on t= he cloud: http://www.= olncloud.com=C2=A0

And Java ones, but = make sure you have Java, the right version of Java, installed:
1.= JChemPaint
2. Marvin


Tony Yuan
= Scilligence


<= b>From: parthiban srinivasan co= parthi[]reverse= informatics.com <owner-chemistry:ccl.net>
To: "Yuan, Tony " = <echemistry:yahoo.com= >
Sent: Wednesday, Oct= ober 5, 2011 4:47 AM
Subject: CCL: Chemsitry Stru= cture Drawing Tools in Linux environment


Sent to CCL by: = "parthiban=C2=A0 srinivasan" [coparthi:+:reverseinformatics.com]
Dear Members

We would like to move from WNIDOWS to LINUX platform. =

As you may know that the Chemistry structure drawing tools, viz Ch= emDraw=C2=A0 and ISIS Draw, which are supported only by WINDOWS and not by = LINUX.=C2=A0 We would like to know the possibilities of working with these = softwares in linux environment. Alternately, are there any equivalent softwares available in the market which have all the featur= es similar to ChemDraw and ISISDraw.

Thank you very much in advance= for your replies.

Best regards
Parthi



-=3D This = is automatically added to each message by the mailing script =3D-the strange characters on the top line to the : sign. You can also
look= up the X-Original-From: line in the mail header.

E-mail to subscrib= ers: CHEMISTRY:ccl.n= et or use:
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--00151747806449a4e204ae925c68--