Fanwang Meng
Hi @sumone-compbio , thanks for your interest in our dataset. I was not able to work on the new dataset release, but hopefully to get it soon. Will tag you...
Thanks for your interest in our dataset. @ssiddhantsharma We are looking at the issues and we will get a MITACS scholar working on this soon. We may need to set...
Just sent out an email with more details. @ssiddhantsharma
The current GridPartition method is missing tests (commented in the corresponding tests). The problem is the usage of `compute_diversity` in 89f1d5d is outdated where the argument names does not work...
The current code coverage is ```md Name Stmts Miss Cover Missing ----------------------------------------------------------------------------- selector/methods/partition.py 201 4 98% 375, 407, 520, 619 ```
When computing diversity, a distance matrix is used. We should use the feature matrix instead I think.
We have covered this part in our manuscript and I will close this issue.
I am going to close this PR as this has been addressed by - https://github.com/theochem/Selector/pull/189 - https://github.com/theochem/Selector/pull/219
This is too much work and does not help the audience. But we can do it in the future.
Shannon entropy (SE) should follow [Shannon Entropy-Based Fingerprint Similarity Search Strategy, _J. Chem. Inf. Model._ **2009**, 49, 1687–1691](https://doi.org/10.1021/ci900159f). The equation is 