yo RDKitters,
A quick question about some chemistry found in the RDKit from a computer
scientist.
Why is the nitro ("Nitro2") group in DATA/BaseFeatures.fdef
and Contrib/M_Kossner/BaseFeatures_DIP2_NoMicrospecies.fdef specified as
LumpedHydrophobe?
# nitro groups in the RD code are always: *-[N+](=O)[O-]
DefineFeature Nitro2 [N;D3;+](=O)[O-]
Family LumpedHydrophobe
Weights 1.0,1.0,1.0
EndFeature
Why is this a hydrophobe (it looks polar to me)? Or is this one of the too
many corner cases?
Also a related question, I seem to recall that at the UGM (over a delicious
sandwich) there was talk of having a more complete fdef file out-of-the-box
- is this still on?
Many Thanks Folks,
JP
------------------------------------------------------------------------------
October Webinars: Code for Performance
Free Intel webinars can help you accelerate application performance.
Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from
the latest Intel processors and coprocessors. See abstracts and register >
http://pubads.g.doubleclick.net/gampad/clk?id=60135031&iu=/4140/ostg.clktrk
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
