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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

  apayne97

  committed
  fe92e07

Commits on Apr 16, 2024

• add mpro example to use for clustering

  apayne97

  committed
  fb02eb6

Commits on Apr 27, 2024

• write main mcss clustering loop

  apayne97

  committed
  f522d16

• get mcs queries to agree

  apayne97

  committed
  91981d7

Commits on Apr 28, 2024

• try clustering the whole covid dataset

  apayne97

  committed
  758acac

Commits on May 1, 2024

• work on smaller subset of molecules

  apayne97

  committed
  937a275

• improve the core clustering algorithm

  apayne97

  committed
  dac9395

• add functioning (?) clustering of pseries

  apayne97

  committed
  2711a2f

Commits on Jun 6, 2024

• make mcs_mol optional

  apayne97

  committed
  c4f8770

Commits on Nov 15, 2024

• add some example jupyter notebooks

  apayne97

  committed
  004465a