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Merge pull request #468 from ReactionMechanismGenerator/fixGroupsAlgo…
…rithm Fix group algorithm that was breaking database tests. When matching a structure against a functional group, labeled atoms in the structure but not the group are to be ignored. Previously we temporarily removed the atoms before doing the graph isomorphism. This now causes problems with the sort method which is used at the start of the isomorphism check. So now we just mark the atoms that should be ignored, and ignore them in the VF2 subgraph algorithm. Seems to work (or at least passes the unit tests).
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Original file line number | Diff line number | Diff line change |
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@@ -32,6 +32,7 @@ install: | |
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script: | ||
- make test | ||
- make test-database | ||
- make eg1 | ||
- make eg4 | ||
- make eg5 | ||
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