Re: PAINS filtering (mirix)

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Re: PAINS filtering (mirix)

Chris Swain
Have a look at http://www.macinchem.org/reviews/pains/painsFilter.php

Cheers

Chris

> On 15 Mar 2016, at 12:10, [hidden email] wrote:
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>   1. PAINS filtering (mirix)
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> Message: 1
> Date: Mon, 14 Mar 2016 08:36:56 -0700 (PDT)
> From: mirix <[hidden email]>
> Subject: [Open Babel] PAINS filtering
> To: [hidden email]
> Message-ID: <[hidden email]>
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> Hello,
>
> I have downloaded a subset of the PubChem database in SDF format. On the
> other hand, I have a file containing SMARTS for about 500 undesirable
> functionalities.
>
> I am able to filter my SDF file using one SMARTS pattern at a time, but I
> was wondering if OB provides a simple way of filtering all PAINS in one go.
>
> Kind regards,
>
> Miro
>
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> View this message in context: http://forums.openbabel.org/PAINS-filtering-tp4659223.html
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Re: PAINS filtering (mirix)

Geoff Hutchison
> Have a look at http://www.macinchem.org/reviews/pains/painsFilter.php

This reminds me that we should integrate the Silicos tools into the main OB distribution.

Thanks,
-Geoff
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