Re: [Rdkit-discuss] SMARTS for Joback and Reid method

Dear Chenyang, at http://smartsview.zbh.uni-hamburg.de/ you will find a useful tool to visualize your Smarts pattern and also get them checked for correctness. Best, Emanuel Jason Biggs schrieb am Do., 9. Nov. 2017 um 00:51 Uhr: > Chenyang, > I haven't looked at your

Re: [Rdkit-discuss] How to generate bioisosters?

Dear Alexis, as far as I know, this would be the SMARTS string with recursive pattern:

[Rdkit-discuss] MMPA implementation in C++

Dear all, I was just checking out the MMPA implementation in the C++ code. Do I miss something or was only the fragmentation ported to C++ from Python? If that is the case, is there a specific reason why the indexing part was not ported? Kind regards, Emanuel