[gmx-users] drawing chemicals 2d sketchs

Florian Haberl Florian.Haberl at chemie.uni-erlangen.de
Fri Jul 4 12:41:04 CEST 2008


On Friday, 4. July 2008 12:15, Alan wrote:
> Hi List,
> OK, it may be a bit off-topic, but I am looking for a software to,
> given a pdb of a small molecule, draw a 2d chemical structure, but:
> - if possible free
> - if possible for Mac Osx, then Linux (perhaps Windows)
> - able to show labels numbers and atom type.

cdk should handle this task with jchempaint.

also openbabel (www.openbabel.org) should be useful.
You can convert .pdb to .smi and this could be expand by nearly every program 
to a 2D structure.

> If someone knows a program with that features I would appreciate very
> much your help.
> Many thanks in advance.
> Alan



 Florian Haberl                        
 Universitaet Erlangen/ Nuernberg
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 Telephone:  	+49(0) − 9131 − 85 26573
 Mailto: florian.haberl AT chemie.uni-erlangen.de

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