The new version looks good to me as far as I can test it. PMI and NPR are
still fine, the radius of gyration is right (for an extremely artificial
test system) and the asphericity index also seems right (despite my best
efforts to confuse things further - sorry about that!). Also highlights
even more confusion in the Todeschini article - the approximate asphericity
values for prolate and oblate molecules are reversed.
The only (very trivial) thing I've spotted is the comment in the
inertialShapeFactor function. 'planar or no coordinates' should be 'linear
or no coordinates' to avoid confusion.
Chris
On 16 January 2017 at 09:30, Greg Landrum <greg.land...@gmail.com> wrote:
>
>
> On Mon, Jan 16, 2017 at 10:22 AM, Chris Earnshaw <ch...@cge-compchem.co.uk
> > wrote:
>
>>
>> Either way, it makes it rather hard to trust their derivations generally
>> - especially as there appear to be other errors (e.g. the denominator in
>> eq. 16 should be the square root of the given sum of squares, according to
>> their reference).
>>
>
> Indeed. Given the problems encountered, I went back and checked some
> additional references to find definitions of the descriptors. The results
> are in this PR, which I'd love feedback on if you have time to take a look:
> https://github.com/rdkit/rdkit/pull/1265
>
> I didn't manage to find any information about "inertial shape factor" and
> don't have access to the references cited in the Todeschini paper, but I
> think the others are now reasonably reliable.
>
> -greg
>
>
>
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