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[Diversity module] Adding tests for diversity measurements #121

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FanwangM opened this issue May 29, 2023 · 1 comment
Closed
7 tasks done

[Diversity module] Adding tests for diversity measurements #121

FanwangM opened this issue May 29, 2023 · 1 comment
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good 1st issue help wanted Extra attention is needed

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@FanwangM
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FanwangM commented May 29, 2023

We will need to add tests for the following function. Moreover, a wrapper function or Python class simplifies the usage of the diversity functions.

  • total diversity column, Eq. 4 on page 843 of J. Chem. Inf. Comput. Sci. 1997, 37, 841-851 (the
    first method in this paper)
  • Eq. 9 on page 844 of J. Chem. Inf. Comput. Sci. 1997, 37, 841-851 (the second method in this
    paper)
  • Gini coefficient from Journal of Computational Chemistry2016,37, 2091–2097, Eq 12, 13 as well
  • entropy from Eq. 9 on page 4 of Leguy et al. J Cheminform (2021) 13:76 with implementation at
    https://github.com/jules-leguy/EvoMol/blob/master/evomol/evaluation_entropy.py
  • log-determinant function from Sci. Rep. 12: 1124 (2022)
  • Wasserstein distance for property‑based evaluation of diversity. from Sci. Rep. 12: 1124
    (2022) with codes available at https://github.com/tomotomonakanaka/SUBMO
  • Explicit Diversity Index from J. Chem. Inf. Model. 2006, 46, 5, 1898–1904
@FanwangM FanwangM changed the title [Diversity module] Adding tests and add detailed docstrings [Diversity module] Adding tests for diversity measurements May 29, 2023
@FanwangM FanwangM added the help wanted Extra attention is needed label May 29, 2023
@FanwangM
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The tests have been added.

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