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,
Hi Christos,
On Friday, July 26, 2013, Christos Kannas wrote:
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
2 matches
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