LibMCS Enumerator

Hi,

In the new method of extracting results from MCS using the enumerator object, the cluster id and count and so on are all in the properties dictionary on the molecule.

Are the keys for the fields that you populate (e.g. "ElementCount", "HierarchyID"; essentially the ones that you get from the LibMCS tool if you output the results to an SD file) defined as class constants or an enum somewhere, and if not, could they be? I don't want to hard-code the literals in my own code if possible.

Kind regards,

Ahmed

Dear Ahmed,

 

Sorry for the late answer. Currently these property keys are not defined in the public API. It seems to be a good idea to define these keys in the API, possibly as getter methods ( public String getRecoveryIDKey() ... ) in ClusterEnumerator (see https://www.chemaxon.com/jchem/doc/dev/java/api/index.html ).

Would this solution be suitable for you?

 

Regards

Gabor