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Problems in graph contraction for 5xnl #197
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…ct for cases like 2ian, see #197
In fact, for 2ian the assembly enumeration with contraction gives currently the wrong result for the second assembly id=2. That's because the edges chosen for contraction must be isomorphic throughout the graph, see solution now implemented in 73fac5c. 5xnl still has the problem mentioned above even after that commit. |
The issue is less severe now after the above commits. However there are still problems with the assembly enumeration for 5xnl and for a bunch of other large heteromeric entries. This is a list of entries that potentially have similar problems (as of 7th Oct 2017):
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Still not fully working, this breaks assumption of point group symmetry of the listed assemblies. This mitigates the problem reported in #197
For 5xnl, during graph contraction, some homomeric edges are chosen to be contracted:
Only heteromeric edges should be contracted, so this must be an error.
Another example: 2ian
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