Quantifying the diversity of selcted subset

Question

Quantifying the diversity of selcted subset

Closed this issue 3 years ago · 4 comments

We will add the functionality to support measuring the subset diversity.

Answer 1 · 2022-04-08T16:38:00.000Z

This relates to #4.

Answer 2 · 2022-05-13T22:22:32.000Z

https://github.com/theochem/DiverseSelector/blob/a77b7f6f0dbd1162d02e057a997343a5be499f6b/DiverseSelector/base.py#L113-L136.

Answer 3 · 2022-05-16T19:44:41.000Z

@fwmeng88 do you want to use the function total_diversity_volume from the metrics.py as shown in the demo notebook, or use some other method?

Answer 4 · 2022-05-17T00:46:21.000Z

We will need to provide people the functionality to select functions that have been implemented, entropy, explicit_diversity_index, logdet, shannon_entropy, wdud and total_diversity_volume, #65.

I will build a wrapper function soon and you can finish this functionality once my code is merged. @RichRick1