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UCL-CCS / TIES

Topology Superimposition based on joint graph traversal
MIT License
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Huge tiime-consuming at pair.superimpose #332

Open ytworks opened 8 months ago

ytworks commented 8 months ago

A little bit large molecule whichi contains 70 atoms including H consumes huge time at pair.superinpose. It is about 12 hours... using recent XEON processor.

How to resolve?

I try to use manually_match_atoms_pair but I can not see improvement...