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MobleyLab / chemper

Repository for Chemical Perception Sampling Tools
MIT License
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Add more complex graph tests #13

Closed bannanc closed 6 years ago

bannanc commented 6 years ago

When initially developing the ClusterGraphs I had an issue with SMIRKS patterns in rings. For example, for the molecule C1CC1 the smirks would connect atoms 1 and 3 which lead to infinite recursion when trying to write the SMIRKS pattern. I've fixed this issue, but I should add more complex molecules to the graph tests to make sure we don't undo this in the future.

bannanc commented 6 years ago

This is being addressed in PR #24 now since Cluster graphs can are created in a more systematic way now.

bannanc commented 6 years ago

Addressed in #24