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aspuru-guzik-group / group-selfies

Apache License 2.0
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BUG: Edge case #2

Closed ahasson closed 1 year ago

ahasson commented 1 year ago

During encoding, 

inner_idx = (
                group_obj.find_next_available(
                    previous_bond.group_idx_dict[group_obj.index], 0
                )
                if previous_bond is not None
                else 0
)

inner_idx can be None under certain circumstances.

It appears the checks in the Molecular Graph functions are not checking this edge case already.