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Add chemical clustering code#4

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apayne97 wants to merge 10 commits intomainchoderalab/harbor:mainfrom add-chemical-series-clusteringchoderalab/harbor:add-chemical-series-clusteringCopy head branch name to clipboard

+83,620-2

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Commits on Apr 15, 2024

• copy over clustering logic from other repository

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  fe92e07

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Commits on Apr 16, 2024

• add mpro example to use for clustering

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Commits on Apr 27, 2024

• write main mcss clustering loop

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• get mcs queries to agree

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Commits on Apr 28, 2024

• try clustering the whole covid dataset

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Commits on May 1, 2024

• work on smaller subset of molecules

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• improve the core clustering algorithm

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• add functioning (?) clustering of pseries

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Commits on Jun 6, 2024

• make mcs_mol optional

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Commits on Nov 15, 2024

• add some example jupyter notebooks

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