[Rdkit-devel] Two 'Labute' descriptors seem to be always returning 0.0

[jeff g. <jg...@gm...>]

Dear RDKit Developers
​,​


First and foremost thank you for your excellent offering of a singularly
useful set of molecular descriptors!

As one of the authors cited by Dr Labute (
http://www.chemcomp.com/journal/vsadesc.htm)
​,​
i've appreciated RDKit's implementation of the "Labute descriptor" set.  So
i've noticed that two particular descriptors in that set, specifically
SlogP_VSA9 and SMR_VSA8, appear to always return a value of 0.0 no matter
which of a
​substantial ​
set of small molecules are tested via:

from rdkit.Chem import Descriptors
Descriptors.SlogP_VSA9(molecule)
Descriptors.SMR_VSA8(molecule)

All other descriptors i've tried seem to produce sensible results (with
those same molecules)

Of course it's always possible that it's something i've mis-coded.  I'm
attaching a simple python program which returns the anomalous descriptor
values for me.

Thank you very much for all your efforts!
-- 
jeff godden