Hi,
I need to match a set of fragments (substructures) of a target molecule to the
target. Each fragment will be matched once. As I match the fragments, a weight
(score) will be assigned to the matched atoms in the target. This weight will
be incremented as more fragments are matched. Finally, I need to find the
longest connected graph with high score atoms. I was thinking about assigning
the weight(score) to the charge property (double) in IAtom. Is there a better
way to do this. What should I be using for finding the longest connected graph?
Would you recommend CDK 1.5.x over 1.4.x for this task?? Thanks.
Lochana
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