Structure conversion software

Kjell Nystol, DKG AS info at dkg.no
Sat Feb 10 06:21:54 EST 1996


ChemOffice Pro can create 2D and 3D structures and produce smiles
notation. ChemOffice is available for Windows 3.xx, Win95, WinNT,
Macintosh, Powermac and UNIX.

To create smiles code in ChemOffice, you draw a structure and choose
the "copy as smiles" function from the menu. 

ChemOffice is available from DKG in Norway. Address below.
ChemOffice is backed by a full 30 day money back guarantee if your not
pleased.

Kjell Nystol
kjell at dkg.no


Robert at Asheep.Demon.CO.Uk (Robert Shell) wrote:

>philippe at ICPL2.UNIV-LILLE2.FR (Philippe CHAVATTE) wrote:
>
>>>I look for a software which can convert structures 2D or 3D in SMILES chemical
>>>notation line.
>
>There are a large number of methods for handling the convertion of between 1D line
>notations like SMILES , 2D depictions for papers and documents and 3D molecular
>configurations for modelling and property calculations. One of the best source of
>these utilitiies is the Daylight with their Programming tool-kits and applications.
>
>For quick creation of 3D configurations for 3D chemical database searching and
>starting points for MOPAC and other calculations are are a number of commerical tools
>:-
>
>Concord 	Tripos USA 
>Rubicon 	Daylight see http://www.daylight.com
>Chem-X		Chemical Design limited UK
>
>CACTVS               see http://schiele.organik.uni-erlangen.de/cactvs
>		(free convertion service for a small number of structures via the WWW)
>
>There creation of smiles codes from 2D depictions is handled by ChemDraw, ChemWindows
>and many other chemical drawing programme. There CACTVS system contains a good free
>graphical editor for creations of smiles on some common unix platforms.
>The ability to convertion of Smiles to 2D depictions is less common. There Daylight
>WWW page http://www.daylight.com provides a simple Web page for this. The following
>tools are also available for the PC environment.
>
>Consisant	Exographics USA
>Accord		Synopics UK
>Unity		Tripos USA
>Depict-Toolkit	Daylight
>
>The Best utility I have found for the general conversion between the various 2D
>formats Babel released by the Dept. of Chemistry, University of Arizona,Tucson, AZ
>85721	babel at mercury.aichem.arizona.edu	(source code is available)
>
>Yours Robert Shell
>
>Research Computing, 
>Dagenham Research Centre 
>Rhone Poulenc Rorer UK
>

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