Identifying molecules where two atoms have been swapped.

Hello,

I have a set of pairs of molecules that are structurally very similar (same MWt, same mol formula).

I would like to identify pairs where just two atoms have been swapped. Some examples as SMIRKS would be:

Cc1cnc(cn1)-c1ccccc1>>Cc1ccc(nn1)-c1ccccc1

c1cc2cnccc2[nH]1>>c1cc2cccnc2[nH]1

Cc1nnc(o1)-c1ccccc1>>Cc1noc(n1)-c1ccccc1

The bold atoms are effectively switched - is there any way to search for all examples of such a change?

Thanks and regards,

Tim Ritchie.

Hi Tim,

Sorry for the long silence; I moved this question to the proper forum, so you get an answer soon.

Best regards,

Akos

Hi Tim,

Unfortunately, we do not have any search option implemented which could help to find the expected molecule pairs.

Our only suggestion would be to write an application based the MolSearch class of JChem's Java API.

Best regards,

Krisztina