[Cdk-devel] [ cdk-Bugs-999330 ] Different MCSS when atoms differently numbered

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Bugs item #999330, was opened at 2004-07-28 13:29
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Category: cdk-standard module
Group: None
Status: Open
Resolution: None
Priority: 5
Submitted By: Nobody/Anonymous (nobody)
Assigned to: Egon Willighagen (egonw)
>Summary: Different MCSS when atoms differently numbered

Initial Comment:
org.openscience.cdk.isomorphism.mcss algorithm has a 
bug related to atom numbering, thus if try to calculate 
mcss for the same 2 molecules and then change atom 
numbering in one of them you obtain different sub graph.

Oleg Ursu

uo...@ch...

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Comment By: Egon Willighagen (egonw)
Date: 2004-07-28 21:44

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Did you look at all common substructures? They might be equivalent? 
Except for the atom numbering? 

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Comment By: Christoph Steinbeck (steinbeck)
Date: 2004-07-28 13:34

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It would be extremely valuable to have an example. Since
many people are using the MCSS, it will almost certainly
only fail under certain circumstances. This is why an
example is needed.

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