I have mucked around with this issue, particularly with my medchem
class. I have not found a cheap way to deal with it. In chemdraw or
a variety of free programs you can easily create smiles strings.
Spartan on the Mac can import those and present optimized
structures. They can then be saved as pdb files for web viewing with
jmol. But that requires spartan. I have tried to convince
Cambridge that, since they have the code to convert their drawing to
chem3d and from there to pdb, they ought to just tack that code onto
the end of chemdraw and allow export of pdb files, particularly since
they no longer support 3-D on the mac. But they have not been so
inclined.
What one needs is a java program that will take smiles to pdb. That
requires some sort of optimizer.
Phil
On Feb 13, 2007, at 4:08 PM, Angel Herraez wrote:
Hi Paul
So I tried out ChemSketch but it's windoze only.
Yes! There is some other similar molecule drawing program, I think
it's Mac. Anyway, I don't
know if it also does 3D conversion.
Are you on Mac or Linux?
Then , there is a web service doing these tricks. I recommended it
before to other user and I
think it solved his conversion, but I would have to dig it out.
Guess it's CORINA. Look for it; if
you don't find it, I will go back through my old messages.
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J. Philip Bays
Professor of Chemistry
Science Hall 158
Saint Mary's College
Notre Dame IN 46556
(574) 284-4663
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