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
------------------------------------------------------------------------------
Developer Access Program for Intel Xeon Phi Processors
Access to Intel Xeon Phi processor-based developer platforms.
With one year of Intel Parallel Studio XE.
Training and support from Colfax.
Order your platform today. http://sdm.link/xeonphi
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
