ADL: 2d to 3d conversion of structures

Douglas Houston dhouston at staffmail.ed.ac.uk
Wed Apr 8 01:35:58 PDT 2009


smi23d is usable from the command line:

http://www.chembiogrid.org/cheminfo/smi23d/

You can use OpenBabel to convert your 2D format to smiles format, then  
smi23d to get 3D coordinates,

cheers,

Doug


Quoting raghu bhagavat <rag_vocal at yahoo.co.in>:

> Hi all..........
> I wanna know softwares for conversion of 2d to 3d co-ord   
> structures...........
> I have a database of 1500 ligands and it s in 2d format........
>
> I came across Corina, Concord softwares..........but for command   
> line (scriptable) operations it is not suitable..........Suggest me   
> a good server/software wherein i can submit all my structures at   
> once to get the 3d co-ords of the same
>
> Thanks in advance
>
>
>
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_____________________________________________
Dr. Douglas R. Houston
Room 3.23
Institute of Structural and Molecular Biology
Michael Swann Building
King's Buildings
University of Edinburgh
Edinburgh, EH9 3JR, UK
Tel. 0131 650 7358

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