Atom maps

Is there a JChem method for determining whether the map numbers on the atoms of two identical structures match?





I'm actually thinking of two methods. In both methods, a mapped atom in the query must match to the mapped atom in the target. In one method ("exactly"), unmapped atoms must also match exactly. In the other ("at least"), though, an unmapped atom in the query can match to a mapped atom in the target.





Mapping doesn't appear to be one of the query atom properties controlled by setExactQueryAtomMatching().

bobgr wrote:

Is there a JChem method for determining whether the map numbers on the atoms of two identical structures match?

Atom maps are not used in matching molecules, they are only considered during reaction searching. In that case different map numbers may match as long as the reactant-target mappings are preserved.

bobgr wrote:

I'm actually thinking of two methods. In both methods, a mapped atom in the query must match to the mapped atom in the target. In one method ("exactly"), unmapped atoms must also match exactly. In the other ("at least"), though, an unmapped atom in the query can match to a mapped atom in the target.

OK, we will add an option with the ability to set these two modes. The default behaviour will remain not to consider atom maps, though.

bobgr wrote:

Mapping doesn't appear to be one of the query atom properties controlled by setExactQueryAtomMatching().

That's right, because it is not a query feature. Actually when the above option is implemented, ExactQueryAtomMatching() may also work the same way as the "exact atom maps" method.





All the best,


Szabolcs