theochem / theochem/Selector

[Selector module] Implementing maximin algorithm with grid

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feature help wanted low priority
Dominant language
Jupyter Notebook
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42
Forks
27
PR merge metrics
No merged PRs in 30d

Description

This is a method developed by Weitao's group, J. Chem. Inf. Model. 2015, 55, 3, 529–537, which relates to #4.

Contributor guide

Open the contributing guide

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Start by reading the cited 2015 paper and related issue #4, then inspect the Selector module's existing selection entry points. The issue does not name files, tests, or acceptance criteria, so clarify the grid-based maximin behavior and define how completion will be verified before implementation.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
data, machine-learning
Issue type
Feature
Difficulty
5/5
Estimated time
Over a week
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
25/100

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