Re: [Jmol-users] SMILES in Jmol?

[Egon W. <ego...@gm...>]

Hi Li,

On 8/21/07, Li Yang <Li...@ma...> wrote:
> Has anyone try view SMILES molecules in Jmol?  Are there any examples and
> how-to?  I noticed there is SMILES package in Jmol.

This is currently not possible in Jmol, and I do not think it would
really make sense. 3D model building is not trivial, and generally
requires quite some chemoinformatics code and likely a 3D template
library for weird ring systems.

A XYZ file is not that much larger, that putting a XYZ online would
not suffice. You can find a SMILES to 3D model utility at [1]. The
tool actually creates MDL molfiles, and these can be read by Jmol too.

Egon

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




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