CCL: Re: cactvs csed script request

[Szabolcs Csepregi <scsepregi*&*chemaxon.com>]

 Hi Nathan,
I don't know how to do it with cactvs, but this is the way to do it
 with
 ChemAxon molconvert:
 molconvert smiles:u in.smiles >unique_out.smiles
molconvert, mview and msketch applications are free to everyone. You
 can
 download it from here:
 http://www.chemaxon.com/marvin/download.html
For other uses and other ChemAxon products (e.g. the JChem Base might
 be
 relevant to you), you can apply for a free academic licence here:
 http://www.chemaxon.hu/forum/ftopic193.html
 All the best,
 Szabolcs
 Nathan Haigh wrote:
>  Hi,
> im a bioinformatician working on a metabolomics project. I'm trying to
>  get to grips with representing moleules as smiles for use in a
>  database.
>  I want to be able to convert smiles to unique smiles and have
>  downloaded
>  and installed cactvs.
> Does anyone have a script that can do this conversion from the command
>  line?
>  Thanks
>  Nathan
 --
 Szabolcs Csepregi, PhD
 Cheminformatics Scientist, ChemAxon Ltd.
 http://www.chemaxon.com
 Skype: szabolcs.csepregi
 Tel: +36 1 3878564   Cell: +36 20 4219863   Fax: +36 1 4532659