2D-3D converter

Bernard Murray, PhD spam at 127.0.0.1
Wed Nov 17 20:56:35 EST 1999


In article <80u2g7$l29$1 at nnrp1.deja.com>, mmueller1675 at my-deja.com wrote:

> Hi all,
> I'm looking for a program (MS-DOS/Windows)

ACK!

> for converting
> 2D-chemical-structures (molfile) into 3D-structures. Free softwaer would
> be nice, however not neccessary.

Learn how to use SMILES strings and then play with CORINA

(http://www2.ccc.uni-erlangen.de/software/corina/index.html)

I have used this for several structures and later optimisation
with MOPAC suggested the results are pretty good.

   Kudos to the Gasteiger lab!

   Bernard

-- 
Bernard P. Murray, PhD
bpmurray at cgl . ucsf . edu
Department of Cellular & Molecular Pharmacology, UCSF




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