Hi Paul,
I guess you firstly have to generate the list of MMPs as per Jameed's code,
secondly you join your property values for MolID1 and MolID2 and finally
you calculate the property difference/ratio for each MMP.
Best regards,
George
On 3 May 2013 12:10, <[email protected]> wrote:
> Dear RDKitters,
>
> has anyone applied Jameed's great code to the following scenario:
> -> Perform a MMP analysis with respect to a particular property (e.g.
> activity)
>
> Given the current code, I do not see any chance to consider any property
> besides the compound ID.
>
> It is also not possible to provide 2 files (one for the active compounds,
> one for the inactive compounds) - or am I wrong?
>
>
> Cheers & Thanks,
> Paul
>
>
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