CCL: Tool or Software Module to retrieve unique molecules

On Wed, Dec 2, 2009 at 9:08 AM, Matthias Wirth mawirth[a]gmx.net <owner-chemistry ~ ccl.net> wrote:

Sent to CCL by: Matthias Wirth [mawirth-$-gmx.net]
Hi Manoj,

How about having a unique SMILES representation (OpenBabel etc) of your compounds and using the shell command:

sort -u mysmiles.smi

or

uniq mysmiles.smi

Have fun,

Matthias

On Dec 2, 2009, at 5:45 AM, manoj kumar manojrudraraju*gmail.com wrote:

> Hi All,
>
> Does anyone aware or has developed any tool to retrieve Unique molecules from a large compound databases.
>
> if not what would be the challenges ahead to develop such script, I wish to know the math behind such operation and want to develop in python.
>
> Thanks for read and time,
>
> regards
> Manoj
>
>
>
>

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