theochem / theochem/Selector

[Similarity module] Add more similarity measurements

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@FanwangM is already working on this.

Since Jun 25, 2024.

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Description

Implement methods listed in as similarity module https://vlachosgroup.github.io/AIMSim/implemented_metrics.html. Please add detailed documentation to show which similarity functions is corresponding to which distance functions in scikit-learn or scipy.

One question I have shall we separate the similarity and distance measurements? I get confused by some measurements, e.g. Tanimoto index of molecule fingerprints. I would see it as a distance, but they treated it as a similarity, https://vlachosgroup.github.io/AIMSim/implemented_metrics.html. If we decide to distinguish them, we may need to make them into similarity and distance modules instead of one module.

@PaulWAyers @FarnazH

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