theochem/Selector

Issues

• Broken Tutorial Notebook Links

  #268 opened 4 months ago by FarnazH
  0

• [Docs] List the application scenarios of `Selector`

  #70 opened 4 months ago by FanwangM
  2

• Improved Diversity Measures

  #256 opened 4 months ago by PaulWAyers
  0

• [Similarity module] Add more similarity measurements

  #124 opened 2 years ago by FanwangM
  8

• some point view for DirectedSphereExclusion selested number relate to #152

  #159 opened a year ago by xychem
  5

• Construct Evil Example

  #144 opened 5 months ago by PaulWAyers
  28

• [methods.partition DirectedSphereExclusion]

  #133 opened 2 years ago by FarnazH
  1

• [Distance module] Add Formulas to Docstrings and Add Tests

  #125 opened 5 months ago by FarnazH
  3

• [Selector module] Add the method in ` MultipleComparisons`

  #53 opened 5 months ago by FanwangM
  6

• Refactoring the jupyter notebook

  #216 opened 5 months ago by FanwangM
  1

• Failing case of `Medoid` method

  #236 opened 5 months ago by FanwangM
  1

• Inconsistent results of `Medoid` running on MacOS and Ubuntu

  #238 opened 5 months ago by FanwangM
  8

• Overflow issue with `logdet` function for computing the diversity

  #229 opened 5 months ago by FanwangM
  2

• GSoC 2024: Interactive web interface for `Selector`

  #191 opened 6 months ago by FanwangM
  24

• Cleaning up the new similarity based methods

  #218 opened 6 months ago by FanwangM
  0

• [Docs] support of different metrics for binary fingerprints or descriptors

  #63 opened 6 months ago by FanwangM
  5

• [Diversity module] Problem of using `shannon_entropy` for computing diversity

  #67 opened 6 months ago by FanwangM
  4

• [Diversity module] Add Formulas to Docstrings, Add Tests, & Polish Module

  #130 opened 2 years ago by FarnazH
  2

• [method.distance module]

  #132 opened 6 months ago by FarnazH
  4

• [methods.partition GridPartitioning]

  #134 opened 2 years ago by FarnazH
  4

• dissimilarity.py missing from methods folder

  #208 opened 6 months ago by FanwangM
  1

• [Similarity module] Add support of scaled similarity

  #122 opened 9 months ago by FanwangM
  7

• `Codecov` action failed to upload coverage report

  #202 opened 9 months ago by FanwangM
  0

• Fix the spelling errors in documentation of "Getting Started"

  #197 opened 10 months ago by Dhrumil07
  0

• Update in Docs/Code necessary

  #194 opened 10 months ago by Shashankss1205
  10

• optimize_radius not using information of clusters

  #154 opened a year ago by marco-2023
  3

• [Features module] Fix failed tests and improve code/coverage

  #126 opened a year ago by FarnazH
  9

• GridPartitioning fails with odd number of samples to select

  #156 opened a year ago by marco-2023
  7

• [Converter module] Conversion between similarity and dissimilarity/distance

  #123 opened a year ago by FanwangM
  7

• [Diversity module] Adding tests for diversity measurements

  #121 opened a year ago by FanwangM
  1

• A few more questions regarding #147

  #152 opened a year ago by FanwangM
  1

• [Utils] Utils.py has unfinished to-do and lacks testing

  #131 opened a year ago by AWBroscius
  4

• [Distance Module] Bitstring functionality already covered by non-bitstring functions

  #128 opened 2 years ago by AWBroscius
  3

• [Selector module] Implementing D-optimal designs

  #71 opened 3 years ago by FanwangM
  3

• [Selector module] Implementing maximin algorithm with grid

  #69 opened 3 years ago by FanwangM
  0

• Supporting scaled similarity

  #73 opened 2 years ago by FanwangM
  10

• Finalizing the distance and diversity modules

  #109 opened 2 years ago by FanwangM
  7

• Cleaning up the codes

  #59 opened 2 years ago by FanwangM
  0

• Add support `p-sums` for the brute-strength algorithm

  #57 opened 2 years ago by FanwangM
  5

• Add support of heapsweep

  #112 opened 2 years ago by FanwangM
  6

• Implementing k-d trees based method

  #68 opened 2 years ago by FanwangM
  5

• returning incorrect number of molecules

  #108 opened 3 years ago by FanwangM
  2

• Stratified Sampling

  #80 opened 3 years ago by PaulWAyers
  0

• Add the option to dump selected molecules

  #54 opened 3 years ago by FanwangM
  3

• Add support of SMILES or 2D molecules

  #55 opened 3 years ago by FanwangM
  2

• Quantifying the diversity of selcted subset

  #56 opened 3 years ago by FanwangM
  4

• List methods which require distance matrix

  #62 opened 3 years ago by FanwangM
  2

• Modularize the metric module

  #65 opened 3 years ago by FanwangM
  1

• Implementing Gini coefficient in `metric.py`

  #72 opened 3 years ago by FanwangM
  4

• Refactorizing the `feature` module

  #52 opened 3 years ago by FanwangM
  1