Smart netqtol feature - copying of suptop does not resolve all details properly?

UCL-CCS / TIES

Topology Superimposition based on joint graph traversal

MIT License

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Smart netqtol feature - copying of suptop does not resolve all details properly? #264

Closed bieniekmateusz closed 2 years ago

bieniekmateusz commented 3 years ago

A shuffle option that changed the order of strategies evaluated to find the one that removes the least number of atoms in a transformation to meet the q net tol has changed slightly the results. Could this be because of the shallow copy not taking care of the bonds properly?