searching for "wiggly" bonds

Could you please tell me how I might search for any molecule in a JChem table that contains any undefined chirality anywhere in the molecule.





In particular at undefined double bonds and chiral centres...i.e. how might I search for a wiggly bond anywhere in the molecule?





Thanks in advance,


Daniel.

Hi Daniel,





Try the attached queries with exactStereoMatching:y





Cheers, Szabolcs

Thanks for the info...





OK so I use exactStereoMatching:y to complete this sort of matching when I have a known query and target...





What I want to do is pre-filter the target set by eliminating all molecules where there is no ambiguity or wiggly bond...so I can run the match above on a reduced set...so can I query a SMILES column to that effect only return molecules where there is some ambiguity in the SMILES anywhere in the molecule.





Perhaps you have already answered this question - sorry if that is the case.


Daniel.

maybe I can use JC_CONTAINS in some way?

Yes, use jc_contains (substructure search), but don't forget to set "exactStereoMatching:y". The first query will return molecules with wiggly bond tetrahedral centers, and the second will return the undefined double bond-containing molecules.





The union of the two resultsets will be the whole set of undefined stereo molecules.





Regards,


Szabolcs

thank you that is excellent advice - cheers Daniel.