Egon Willighagen
-
2013-08-02
- labels: cdk-smsd module --> cdk-smsd module, smsd
I was trying to find out whether two fragments occuring during mcs search (one fom reactant and one from product molecule) are connected to the same atom in mcs. I took the index of the connected mcs-atom in both molecules and checked if there's a mapping between the two indices. This works as long as the mcs is asymmetric. Otherwise the mapping seems to be mirrored and i get a wrong conclusion.