Re: [Rdkit-discuss] Generation of stereo-isomers

Hi all, I opened an issue at rdkit-github for that matter. https://github.com/rdkit/rdkit/issues/626 Thanks to your comments! If you want look at the code snippet I posted. At the moment, simply all stereo-isomers are generated. regards Soren On Fri, Sep 25, 2015 at 12:19 AM, Axel Pahl

Re: [Rdkit-discuss] Generation of stereo-isomers

Hi Soren, maybe this function which enumerates racemates with one stereocenter into the corresponding enantiomers might help: def enum_racemates(sdf_list_or_file, find_only=True, mol_id="molid"): """returns: result_sdf::list, racemic_molids::list find_only==True: return new sdf as

Re: [Rdkit-discuss] Generation of stereo-isomers

Hi Soren, That functionality isn't currently there, but it's been requested a few times and shouldn't be that tough to get into the next release. -greg On Thursday, September 24, 2015, Soren Wacker wrote: > Hi, > > is it possible with RDKit to generate all stereoisomers

Re: [Rdkit-discuss] Generation of stereo-isomers

Dear Soren, I have recently used the RDKit to enumerate stereocentres. The approach I followed was to generate a 3D structure for the molecule of interest (including hydrogens) using EmbedMolecule(), followed by MMFF optimization; do not pay attention to stereochemistry at this stage. Then I

[Rdkit-discuss] Generation of stereo-isomers

Hi, is it possible with RDKit to generate all stereoisomers of a given compound? If not, is anyone working on it? If not, how difficult would it be / what would be the best way to implement such a function. best regards Soren

Re: [Rdkit-discuss] Generation of stereo-isomers

Umm... would that be all stereoisomers or all realizable stereoisomers? For example consider two bridgeheads in a norbonane-type compound. In this case, only a particular enantiomeric pair would be realizable, and not all four diastereomers.