Re: [Rdkit-discuss] Nitrogen Valence

2017-05-11 Thread Yuran Wang
C)C. The rest is correctly parsed. But this makes no sense. Perhaps > you mean one of the substructures illustrated in the attached (which at > least satisfy normal valence rules). If not, perhaps you could attach a > structural diagram of what you do mean. > > -P. > > > On T

Re: [Rdkit-discuss] Nitrogen Valence

2017-05-11 Thread Yuran Wang
t; On Thu, May 11, 2017 at 4:24 PM, Yuran Wang > wrote: > >> I have a question regarding the available valence of Nitrogen. It seems >> only 3 is available in the default setting (atomic_data.cpp). Why is it >> kept to only 3, and not extended to include 4 and 5? If I change

[Rdkit-discuss] Nitrogen Valence

2017-05-11 Thread Yuran Wang
Hey, I have a question regarding the available valence of Nitrogen. It seems only 3 is available in the default setting (atomic_data.cpp). Why is it kept to only 3, and not extended to include 4 and 5? If I change it locally to include 4 and 5, will it cause any problems? I am aware that I could t