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UCL-CCS / TIES

Topology Superimposition based on joint graph traversal
MIT License
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Superimposition Optimisation - use the specific atom types #233

Closed bieniekmateusz closed 3 years ago

bieniekmateusz commented 3 years ago

Ie use 10% of the atoms to create the suptops and evaluate the new methods. For example, match Ns to Ns, Os to Os initially, and use the common rarity as an optimisation. If the molecules are not close enough the error might be larger - but then we don't care because they're too different anyway.

bieniekmateusz commented 3 years ago

I used 20% for now and this will be more noticable in larger cases. The speed up was ~x6 for small MCL cases.