Subject: Re: CCL:SMILES

From: [email-masked]
Date: Mon, 10 Feb 2003 14:00:40 +0000

You can use the Accelrys DS ViewerLite to import & export the following 
formats.
http://www.accelrys.com/dstudio/ds_viewer/viewerlite

[For systematic use, I'd take a look at the Accord SDK.
http://www.accelrys.com/accord/sdk.html]

Import: 
Viewer (msv; binary, Microsoft compound document)
Brookhaven PDB (pdb, ent)
MDL MOL (mol, sdf, sd, mdl)
Insight CAR (car)
Quanta (msf)
Cerius2 (msi)
Catalyst (cpd, chm)
InsightII Grid (grd)
Cambridge Crystallographic (csd, fdat, dat)
Sybyl MOL2 (mol2)
Crystallographic Information (cif)
XYZ Coordinate (XYZ)
Smiles (smi)
MDL Sketch (skc) 

Export: 
Viewer (msv)
Brookhaven PDB (pdb, ent)
MDL MOL (mol, sdf, sd, mdl)
XYZ Coordinate (XYZ)
Catalyst (cpd, chm)
VRML World (wrl)
POV-Ray Scene (pov)
Smiles (smi)
Image (gif, jpg, bmp)

Kind regards,
Richard.
_________________________________________

Mr Richard Compton
Regional Director
Accelrys Ltd.
334 Cambridge Science Park
Cambridge 
CB4 0WN

Office Tel. +44 1223 228 500
Office Fax. +44 1223 228 501
Direct Tel. +44 1223 228 546
Mobile +44 7740 029 611

Web. http://www.accelrys.com 
Email. [email-masked]

We're looking forward to seeing you at AccelrysWorld 2003 in San Diego, 
February 24 - 26. 
Confirmed speakers include:
Professor Dr. Robert Huber, Director, Max-Planck-Institut für Biochemie
Professor Sir Harry Kroto FRS, Professor of Chemistry, University of 
Sussex
Dr. Richard Blint, General Motors
Dr. Leroy Hood, Director & President, Institute for Systems Biology 
Dr. Christopher Lipinski, Adjunct Research Fellow, Pfizer
Dr. William Pulleyblank, Director Deep Computing Institute, IBM
http://www.accelrys.com/accelrysworld/abstract_bios.html

Cerius2 4.8 Now available with three new modules
C2.LibX - Design better focused libraries from extremely large virtual 
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candidates against a target structure

Robert Sbaglia <[email-masked]>
Sent by: "Computational Chemistry List" <[email-masked]>
10/02/2003 11:53

        To:     <[email-masked]>
        cc: 
        Subject:        CCL:SMILES

Hi,

Was wondering if anyone had any tips for converting from SMILE format to
mol or mol2 format?

Thanks,

Rob Sbaglia
CERM
University of Florence

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