Re: [Rdkit-discuss] chair vs boat detection

Thank you Sunhwan and Geoff, I shall take a look. Ling Geoffrey Hutchison 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: >

Re: [Rdkit-discuss] chair vs boat detection

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

Re: [Rdkit-discuss] chair vs boat detection

Thank you for the pointers, Paul. Ling Paul Emsley 於 2021年3月12日週五 上午10:12寫道： > > 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

Re: [Rdkit-discuss] chair vs boat detection

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?

Re: [Rdkit-discuss] chair vs boat detection

Hi Ling, The RDKit does not currently have such a function (at least not that I'm aware of). -greg On Fri, Mar 12, 2021 at 6:13 AM Ling Chan wrote: > Hello colleagues, > > Just wonder if there is any function to distinguish between a chair ring > and a boat ring? > > Don't worry if there is