Perfect matching and shortcut groups

Does perfect searching take into account shortcut groups? That is, if the target has a Ph group in shortcut form, and the query does not, will there still be a perfect match? Is there a variable that sets whether or not there will be a match?

Hi Bob,





There will be a match in the mentioned case, regardless of whether the shortcut group is expanded or contracted.





There is currently no parameter which would instruct the search to consider shortcut groups or not. If you need this functionality, we can add this to a future version of JChem.





Best regards,


Szabolcs

Some of our code has occasionally been confounded by shortcut groups, so I can imagine some circumstances under which I might want the presence or absence of shortcut groups to make a difference. For pedagogical purposes, too, there might be some circumstances where shortcut groups are undesirable. Obviously, the default should be that it does not make a difference.

I agree. I have added the request for the new parameter to our TODO list.

From JChem 5.0 we are supporting custom MolComparators. More information is available at

Changes in JChem (Look for "comparators". One of the examples solves this case.)


Apidoc for MolComparator

Tamás