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Tanimoto APSS #496

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brifordwylie opened this issue Jan 18, 2025 · 0 comments
Open

Tanimoto APSS #496

brifordwylie opened this issue Jan 18, 2025 · 0 comments
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@brifordwylie
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algorithm Algorithms
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Workbench 0.9.0

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@brifordwylie
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We need to implement an All-Pairs Similarity Search (APSS) when computing top N tanimoto similarities for each compound. Right now we have a naive O(n**2) algorithm. We need to put in filtering heuristics that help reduce the search space.

Papers:
2017: https://scholarworks.sjsu.edu/cgi/viewcontent.cgi?article=1039&context=computer_eng_pub
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algorithm Algorithms
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Status: Backlog
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Workbench 0.9.0
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