Dear RDKiters,
I'm creating a descriptor for estimating water solubility (clogSw) base on
the following article of Delaney (doi:10.1021/ci034243x).
J. S. Delaney, “ESOL: Estimating Aqueous Solubility Directly from Molecular
> Structure,” *Journal of Chemical Information and Modeling*, vol. 44, no.
> 3, pp. 1000–1005, May 2004.
In this paper he proposes an equation to calculate an estimation of the
water solubility of molecules based on physio-chemical descriptors.
One of the descriptors used is Aromatic Proportion, that is the proportion
of heavy atoms of the molecule that are in aromatic ring.
So in order to find the aromatic heavy atoms I use GetSubstructMatches(...)
with query SMARTS '[a]'. Is that the correct way to find all the aromatic
atoms of a molecule? If not what is the correct SMARTS to use?
@Greg: When I complete this, can we look into adding it as a new
descriptor, clogSw (like clogP), within the RDKit distribution?
Kind Regards,
Christos
--
Christos Kannas
Researcher
Ph.D Student
e-Health Laboratory <http://www.medinfo.cs.ucy.ac.cy/>
kannas.chris...@ucy.ac.cy
kannas.chris...@cs.ucy.ac.cy
chriskan...@gmail.com
Mob: (+357) 99530608
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