UCL-CCS / TIES

Topology Superimposition based on joint graph traversal
MIT License
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Ignore hydrogens in the superimpositions #261

Closed bieniekmateusz closed 2 years ago

bieniekmateusz commented 3 years ago

Hydrogens on chains can be matched in an arbitrary way. It might be better to ignore hydrogens at this point in order to achieve a better superimposition. Ie the align function in the topology_superimposer.