Thank you Sunhwan and Geoff, I shall take a look. Ling
Geoffrey Hutchison <geoff.hutchi...@gmail.com> 於 2021年3月12日週五 下午1:48寫道： > 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://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 <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 > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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