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#1186 indexing in symmetric mcs

cdk-1.4.x
open
Asad
smsd (4)
5
2013-08-02
2011-10-31
Julia
No

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.

Discussion

  • Egon Willighagen

    • labels: cdk-smsd module --> cdk-smsd module, smsd
     
  • Egon Willighagen

    • labels: cdk-smsd module, smsd --> smsd