On Thu, 8 Dec 2016 23:21:24 -0800 James Johnson <totalboron...@gmail.com> wrote:
> Hello all, I am trying to generate R and S from: CCC(C)(Cl)Br > > Below is the code for making the smi to mol file. Can someone give me some > guidance to generate all sterochem possibilities? There are two ways to address this problem: 1. generate all possible SMILESs and for each of them generate 3D structure using molecular modeling (or just embedMolecule) which is in my opinion better 2. generate many 3D structures and extract interesting stereoisomers Links below describe the 1st option: https://github.com/rdkit/rdkit/issues/626 https://sourceforge.net/p/rdkit/mailman/message/34488969/ Regards, RR ------------------------------------------------------------------------------ Developer Access Program for Intel Xeon Phi Processors Access to Intel Xeon Phi processor-based developer platforms. With one year of Intel Parallel Studio XE. Training and support from Colfax. Order your platform today.http://sdm.link/xeonphi _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
