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theochem / Selector

Methods for selecting diverse (molecular) database.
https://selector.qcdevs.org
GNU General Public License v3.0
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Add Interface for ```MaxSum``` and ```DISE``` Algorithm #220

Open JackyZzZz opened 1 week ago

JackyZzZz commented 1 week ago

This PR introduces the interface for the MaxSum and DISE algorithm. It also optimizes the overall codebase structure since a lot of the code upload_matrix and export_result can be reused.

The demo of the PR is live on HuggingFace.

JackyZzZz commented 1 week ago

I am trying to reduce the size of each PR. This one is large because we haven't merge the one before: https://github.com/theochem/Selector/pull/212. Once that one is merged, the lines of code will greatly reduced for easier review.