Selector
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theochem
Python library of algorithms for selecting diverse subsets of data for machine-learning.
This PR will partially solve (the pypi part) issue #46. After this the `selector` package will be accessible via pypi pip. 1. The project owners will need to '_Add a...
## Description Add a web interface for `Selector` with `Streamlit` and host it at https://huggingface.co/spaces. ## :books: Package Description and Impact Selecting a representative subset out of an extensive dataset...
In the DirectedSphereExclusion method, the ***setected number*** is related to ***r(radius)***. When r is larger, we will get fewer molecules; otherwise we will get more molecules. The function ***optimize_radius*** of...
To do: - [x] Add test to reach 100% coverage - [x] Add comments in the code - [x] Add formulas to docstring and polish docstring (add reference).
This PR should close (for now) the implementation of n-ary similarity methods. Addressed problems ----- 1. Added support to the Instant Similarity ( `isim`) - Implemented support for Instant Similarity...
This PR addresses https://github.com/theochem/Selector/issues/124. The `SimilarityIndex` class was moved to similarity module to make things consistent, which is mainly for calculating similarity matrix. The `smilarity.py` in method module was renamed...
This PR contains the `quick_start.ipynb` showcasing various functionalities of the package alongside a clear comparison of methods. While working on this notebook, I improved the package code/docstring and fixed some...
To do: - [x] Add test to reach 100% coverage - [x] Add comments in the code - [x] Add formulas to docstring and polish docstring (add reference).
To do: - [ ] Add test to reach 100% coverage - [x] Add comments in the code - [ ] Add formulas to docstring and polish docstring (add reference).