Yes, you can detect chair / boat (etc.) using Cremer-Pople parameters (particularly the angles).
There is a bunch of related RDKit code from our recent ring-puckering paper: https://doi.org/10.1021/acs.jcim.0c01144 <https://doi.org/10.1021/acs.jcim.0c01144> https://github.com/lucianlschan/RING In particular - you want to call GetRingPuckerCoords(coordinates) https://github.com/lucianlschan/RING/blob/master/Ring_Analysis.py Hope that helps, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geo...@pitt.edu twitter: @ghutchis web: https://hutchison.chem.pitt.edu/ > On Mar 12, 2021, at 1:10 PM, Paul Emsley <pems...@mrc-lmb.cam.ac.uk> wrote: > > > On 12/03/2021 05:11, Ling Chan wrote: >> >> >> Just wonder if there is any function to distinguish between a chair ring and >> a boat ring? >> >> Don't worry if there is no such utility. I can write my own geometry >> detection. Just that I don't want to reinvent the wheel. >> > > Isn't this Cremer Pople? > > http://enzyme13.bt.a.u-tokyo.ac.jp/CP/ > > https://smb.slac.stanford.edu/facilities/software/ccp4/html/privateer.html > > > Paul. > > > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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