On Sun, Jan 15, 2017 at 5:15 PM, Chris Earnshaw <cgearns...@gmail.com>
wrote:
>
> I've built a version of RDKit with fixes from https://github.com/
> greglandrum/rdkit/tree/fix/github1262 and can confirm that it gives
> exactly the same values of PMI and NPR that I got with the RDKit fork by
> 'hahnda6'. I can't say for certain that the PMI values are correct in
> absolute terms, but the NPR values are certainly what would be expected for
> those test molecules.
>
Glad to hear it.
> I'm worried about the Todeschini paper - I think there are errors in some
> of the equations and inconsistencies in the discussion, some of which may
> involve mixing up PMIs with eigenvalues of the covariance matrix.
> Unfortunately I don't have access to the original references so can't check
> in detail, but I'd be disinclined to take any of the equations at face
> value.
>
Ok. I'm going to have to see if I can track down some additional references
and work from there.
<sigh>
-greg
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