Re: [Cdk-devel] descriptors list (copy)

[Uli F. <u.f...@ch...>]

Hi,

> work in progress:
> - isInAromaticSystem (to look if a proton is in
> aromatic system, as flag)
> - isInPISystem (similar)
> - sigma-electonegativity
> - polar surface area (based on SMARTS)
> - logP (based on SMARTS)

Wogether with a student I am currently working on the TPSA (topological 
polar surface area, Ertl et al.) and alogP.

@Matteo: If you haven't done too much yet, I would appreciate it to 
implement these two descriptors.

Uli