[Cdk-devel] descriptors list (copy)

[Matteo F. <flo...@ya...>]

i have the code for this list of descriptors:

- atom count (all atoms or specific element, aromatic)
- bond count ( - = or # , aromatic)
- zagreb index
- rotatable bonds count
- weight (particular element or whole molecule (<_ i'm
modifing because it is redundant...))
- proton total partial charge (of protons belonging to
a given atom)
- VAdjMa = vertex adijacency information magnitude
- # of heavy atoms/bonds
- FCharge, the sum of all formal charges

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)

programmed:
- Kier&Hall Connectivity and Kappa Shape Indices (set 
of descr. similar to zagreb index...)
- Adjacency and Distance Matrix Descriptors
(descriptors calculated from the distance and
adjacency matrices of the heavy atoms)

please inform me if you see any duplicate...
thanks in advance,

Matteo Floris
(mfe4)


		
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