From owner-chemistry@ccl.net Thu Feb 12 05:23:00 2009 From: "Vincent Leroux vincent.leroux:-:loria.fr" To: CCL Subject: CCL: 3D -> 2D Message-Id: <-38598-090212051425-21867-iYojhSRCLxzS1BfyIEW5/Q^_^server.ccl.net> X-Original-From: Vincent Leroux Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 12 Feb 2009 11:14:11 +0100 MIME-Version: 1.0 Sent to CCL by: Vincent Leroux [vincent.leroux],[loria.fr] MarvinView from ChemAxon (http://www.chemaxon.com/) will easily do such a job. Anuradha Mittal anuradha.mittal[-]gmail.com a écrit : > Hi All, > > Is there any tool that I can use to convert a multi-mol2 of small > ligands to 2D? > > Thanks > Anu > > From owner-chemistry@ccl.net Thu Feb 12 08:12:01 2009 From: "=?ISO-8859-1?Q?Gon=E7alo_C=2E_Justino?= jgcj/./fct.unl.pt" To: CCL Subject: CCL: 3D -> 2D Message-Id: <-38599-090212072342-18815-Ptl2tobLuBvaufR1Y79Dhw-#-server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Gon=E7alo_C=2E_Justino?= Content-Type: multipart/alternative; boundary=001636c5b4960ec2920462b6419f Date: Thu, 12 Feb 2009 10:33:41 +0000 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Gon=E7alo_C=2E_Justino?= [jgcj-,-fct.unl.pt] --001636c5b4960ec2920462b6419f Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable u could try molconvert that comes with the (academic free) MarvinBeans from ChemAxon. Gon=E7alo 2009/2/11 Wolf-D. Ihlenfeldt wdi#,#xemistry.com > > > *From:* owner-chemistry+wdi=3D=3Dxemistry.com**ccl.net [mailto: > owner-chemistry+wdi =3D=3Dxemistry.com**ccl.net] *= On > Behalf Of *Anuradha Mittal anuradha.mittal[-]gmail.com > *Sent:* Wednesday, February 11, 2009 9:31 PM > *To:* Ihlenfeldt, Wolf D > *Subject:* CCL: 3D -> 2D > > > > Hi All, > > Is there any tool that I can use to convert a multi-mol2 of small ligands > to 2D? > > Thanks > Anu > > A short Cactvs chemical information processing toolkit script (or the > packaged commercial csfc converter built on top of it) can easily do the > job. > > Please contact me for details. > > > > W. D. Ihlenfeldt > Xemistry GmbH > wdi**xemistry.com > --- > xemistry gmbh =96 Gesch=E4ftsf=FChrer/Managing Director: Dr. W. D. Ihlenf= eldt > Address: Auf den Stieden 8, D-35094 Lahntal, Germany > HR Marburg B4713 : Ust/VAT ID DE215316329 : DUNS 34-400-1719 > > > --001636c5b4960ec2920462b6419f Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable u could try molconvert that comes with the (academic free) MarvinBeans from= ChemAxon.

Gon=E7alo



2009/2/11 Wolf-D. Ihlenfeldt wdi#,#xemistry.com <owner-chemistry^^ccl.net><= br>

 <= /p>

From: owner-chemistry+wdi=3D=3Dxemistry.com**ccl.net [mailto:owner-ch= emistry+wdi=3D=3Dxemi= stry.com**ccl.net] = On Behalf Of Anuradha Mittal anuradha.mittal[-]gma= il.com
Sent: Wednesday, February 11, 2009 9:31 PM
To: Ihlenfeldt, Wolf D
Subject: CCL: 3D -> 2D

 

Hi All,

Is there any tool that I can use to convert a multi-mol2 of small ligands t= o 2D?

Thanks
Anu

A short Cactvs chemical information processing toolkit script (or the packaged commercial csfc converter built on top of it) can easily do the job.

Please contact me for details.

 <= /p>

W.= D. Ihlenfeldt
Xemistry GmbH
wdi**xemistry.com
---
xemistry gmbh =96 Gesch=E4ftsf=FChrer/Managing Director: Dr. W. D. Ihlenfel= dt
Address: Auf den Stieden 8, D-35094 Lahntal, Germany
HR Marburg B4713 : Ust/VAT ID DE215316329 : DUNS 34-400-1719

 


--001636c5b4960ec2920462b6419f-- From owner-chemistry@ccl.net Thu Feb 12 08:46:00 2009 From: "=?gbk?B?zfW9oQ==?= computationalboy^^^gmail.com" To: CCL Subject: CCL: 3D -> 2D Message-Id: <-38600-090211213133-8778-sXWv6zCFLUbBRLDabqUdVw%x%server.ccl.net> X-Original-From: "=?gbk?B?zfW9oQ==?=" Content-Transfer-Encoding: 8Bit Content-Type: multipart/alternative; boundary="----=_NextPart_499382C1_08E9B5B0_63396F8D" Date: Thu, 12 Feb 2009 10:00:33 +0800 Mime-Version: 1.0 Sent to CCL by: "=?gbk?B?zfW9oQ==?=" [computationalboy{:}gmail.com] This is a multi-part message in MIME format. ------=_NextPart_499382C1_08E9B5B0_63396F8D Content-Type: text/plain; charset="gbk" Content-Transfer-Encoding: base64 WW91IGNhbiBmaXJzdCBjb252ZXJ0IHRoZSAzRCBzdHJ1Y3R1cmUgdG8gc21pbGVzIGZvcm1h dCwgd2hpY2ggY2FuIGJlIGNvbnZlcnRlZCB0byAyRCBzdHJ1Y3R1cmUuIEkgcmVjb21tZW5k IGJhYmVsIG9yIG9wZW5iYWJlbC4NCiANCi0tLS0tLS0tLS0tLS0tLS0tLQ0KzfUgvaENCsny 0fTSqb/GtPPRpzQw0MXP5CAoMTEwMDE2KQ0Ktee7sKO6MDI0LTIzOTg2NDE5DQq0q9XmOiAw MjQtMjM5OTUwNDMNCkUtTWFpbDogd2ptZWRAMTI2LmNvbQ== ------=_NextPart_499382C1_08E9B5B0_63396F8D Content-Type: text/html; charset="gbk" Content-Transfer-Encoding: base64 PERJVj5Zb3UmbmJzcDtjYW4mbmJzcDtmaXJzdCZuYnNwO2NvbnZlcnQmbmJzcDt0aGUmbmJz cDszRCZuYnNwO3N0cnVjdHVyZSZuYnNwO3RvJm5ic3A7c21pbGVzJm5ic3A7Zm9ybWF0LCZu YnNwO3doaWNoJm5ic3A7Y2FuJm5ic3A7YmUmbmJzcDtjb252ZXJ0ZWQmbmJzcDt0byZuYnNw OzJEJm5ic3A7c3RydWN0dXJlLiZuYnNwO0kmbmJzcDtyZWNvbW1lbmQmbmJzcDtiYWJlbCZu YnNwO29yJm5ic3A7b3BlbmJhYmVsLjwvRElWPjxkaXY+Jm5ic3A7PC9kaXY+PGRpdj48c2ln biBzaWduaWQ9IjEiPjxkaXYgc3R5bGU9ImNvbG9yOiM5MDkwOTA7Zm9udC1mYW1pbHk6QXJp YWwgTmFycm93O2ZvbnQtc2l6ZToxMnB4Ij4tLS0tLS0tLS0tLS0tLS0tLS08L2Rpdj48ZGl2 Ps31IL2hPGJyLz7J8tH00qm/xrTz0ac0MNDFz+QgKDExMDAxNik8YnIvPrXnu7CjujAyNC0y Mzk4NjQxOTxici8+tKvV5jogMDI0LTIzOTk1MDQzPGJyLz5FLU1haWw6IDxhIGhyZWY9Im1h aWx0bzp3am1lZEAxMjYuY29tIj53am1lZEAxMjYuY29tPC9hPjwvZGl2Pjwvc2lnbj48L2Rp dj48ZGl2Pjxxem9uZSBzaWduaWQ9IiI+PC9xem9uZT48L2Rpdj48ZGl2Pjx0YW90YW8gc2ln bmlkPSIiPjwvdGFvdGFvPjwvZGl2PjxkaXY+Jm5ic3A7PC9kaXY+ ------=_NextPart_499382C1_08E9B5B0_63396F8D-- From owner-chemistry@ccl.net Thu Feb 12 11:28:00 2009 From: "Prashant Kumar prashantkbio++gmail.com" To: CCL Subject: CCL: 3D -> 2D Message-Id: <-38601-090212112319-22296-8ioe+jfcGJnTQQtXcplU3w**server.ccl.net> X-Original-From: Prashant Kumar Content-Type: multipart/alternative; boundary=000e0cd1a7de9e14300462bb22cb Date: Thu, 12 Feb 2009 21:53:05 +0530 MIME-Version: 1.0 Sent to CCL by: Prashant Kumar [prashantkbio]![gmail.com] --000e0cd1a7de9e14300462bb22cb Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi, MolConverter can output both 2D structure files and 2D images in various formats and can do many other things. Please follow this link http://www.chemaxon.com/marvin/doc/user/molconvert.html for more details. MolConverter is in Java so you can run it on all Java enabled platforms. Academically free. Example, for creating a 2D SDF: bash$ molconvert sdf *-2* input.sdf -o output.sdf Example, for creating a 2D PNG image: bash$ molconvert png:w100 *-2* input.mol -o output.png . On Thu, Feb 12, 2009 at 2:01 AM, Anuradha Mittal anuradha.mittal[-]gmail.com wrote: > Hi All, > > Is there any tool that I can use to convert a multi-mol2 of small ligands > to 2D? > > Thanks > Anu > > > -- Prashant Kumar Centre For Computational Biology and Bioinformatics School of Information Technology Jawaharlal Nehru University , New Delhi Cell +91-9212136815 --000e0cd1a7de9e14300462bb22cb Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,
     MolConverter can ou= tput both 2D structure files and 2D images in various formats and can do many other things. Please follow this link http://www.chemaxon= .com/marvin/doc/user/molconvert.html for more details.
MolConverter is in Java so you can run it on all Java enabled platforms. Academically free.
=20 =20
Example, for creating a 2D SDF:
 bash$ molconvert sdf -2 input.sdf -o output.sdf

Example, for creating a 2D PNG image:
 bash$ molconvert png:w100 -2 input.mol -o output.png

.

   

On Thu, F= eb 12, 2009 at 2:01 AM, Anuradha Mittal anuradha.mittal[-]gmail.com <owner-chemistry(0)ccl.net> wrote:
Hi All,

Is= there any tool that I can use to convert a multi-mol2 of small ligands to = 2D?

Thanks
Anu





--
Prashant Kumar
Centr= e For Computational Biology and Bioinformatics
School of Information Tec= hnology
Jawaharlal Nehru University , New Delhi
Cell +91-9212136815 --000e0cd1a7de9e14300462bb22cb--