Unspecified Stereo Center Behavior in ConformerPlugin

User 2347372188

06-06-2013 16:43:16

Hello.  I was wondering how the ConformerPlugin deals with unspecified stereo centers?  Thanks.



ChemAxon 8b644e6bf4

10-06-2013 18:56:20

Dear Steve,


For unspecified stereo centers all (both) configurations are enumerated during the conformer generation process. However they are not privilegized among other free conformational parameters, so they are not necessarily evenly sampled.

Therefore, a large number of conformers (some thousand) has to be generated to get the desired stereoisomers.

When even/exhaustive sampling of the enantiomer space (with lower/fixed conformer counts) is required we suggest to chain conformer generation with stereoisomers plugin.