VlachosGroup/AIMSim

Issues

• Add Mac Silicon CI + Build Test

  #242 opened 7 months ago by JacksonBurns
  1

• name ’warn‘ is not defined

  #264 opened 9 months ago by lililololililolo
  2

• Use SimSIMD for Acclerated Similarity Comparisons

  #266 opened 9 months ago by JacksonBurns
  0

• Fixup Demo Notebook for AIMSim Demo

  #262 opened a year ago by JacksonBurns
  0

• Reinstate Support for `mordred` via `mordredcommunity`

  #259 opened a year ago by JacksonBurns
  0

• AIMSim Installation Instructions

  #249 opened a year ago by JacksonBurns
  1

• Similarity Heatmap and Scatter Plot should warn users when running on large datasets

  #257 opened a year ago by JacksonBurns
  1

• Hacked

  #256 opened 2 years ago
  0

• Implement the MinHash Fingerprint

  #246 opened 2 years ago by JacksonBurns
  0

• Updating Reference

  #233 opened 2 years ago by JacksonBurns
  1

• `verbose` option in `molecule_set`

  #245 opened 2 years ago by JacksonBurns
  0

• Specifying `determine` for fingerprint but not similarity measure leads to exception

  #244 opened 2 years ago by JacksonBurns
  1

• pip install aimsim[mordred] not working on Mac

  #251 opened 2 years ago by GattiMh
  4

• Many dependency conflicts make installation impossible

  #247 opened 2 years ago by wittregr
  2

• ```pip install aimsim``` not working on MacOSX

  #240 opened 2 years ago by himaghna
  1

• Fix TSNE perpelexity parameter for sklearn 1.2.1

  #248 opened 2 years ago by himaghna
  2

• Adding Orientation Sensitive Biological Descriptor

  #227 opened 2 years ago by JacksonBurns
  1

• Undocumented behavior when processing excel files

  #243 opened 2 years ago by JacksonBurns
  0

• UI ValueError issue

  #237 opened 2 years ago by himaghna
  4

• problem running program

  #235 opened 2 years ago by neococo
  6

• Pairwise similarity with numeric (SEM/TEM characterization, thermodynamic quantities) catalyst and solvent descriptors

  #232 opened 2 years ago by Anjana-T-Puliyanda
  0

• Update UI Tutorial in DemoNB

  #230 opened 2 years ago by JacksonBurns
  0

• Migrate GUI from Tkinter to CustomTkinter

  #228 opened 2 years ago by JacksonBurns
  0

• Add a `filedialog` for selecting the database file and target molecule

  #224 opened 2 years ago by JacksonBurns
  0

• Not all figures being generated

  #170 opened 2 years ago by ericchen-udel
  3

• Potential Speedup for Matrix Enumeration

  #206 opened 2 years ago by JacksonBurns
  0

• Add Python Version CI

  #220 opened 2 years ago by JacksonBurns
  0

• Add sampling

  #197 opened 2 years ago by himaghna
  1

• Cluster_data task always plotting MDS embedding

  #201 opened 3 years ago by himaghna
  1

• Fix "No handles with labels found to put in legend." warning

  #184 opened 3 years ago by himaghna
  1

• Add interactive plots

  #199 opened 3 years ago by himaghna
  0

• Draw molecule does not work with MeasureSearch

  #173 opened 3 years ago by himaghna
  1

• Unify interface for cluster data and visualize molecule set embedding config

  #162 opened 3 years ago by himaghna
  0

• Similarity PDF and Heatmap both always generated

  #171 opened 3 years ago by ericchen-udel
  1

• Search Outliers Generates Different Graphs, sometimes

  #172 opened 3 years ago by ericchen-udel
  2

• Add pca embedding

  #151 opened 3 years ago by himaghna
  1

• bugs in `MeasureSearch`

  #166 opened 3 years ago by JacksonBurns
  1

• add support for automatic configuration of multiprocessing

  #137 opened 3 years ago by JacksonBurns
  0

• add support for padelpy

  #139 opened 3 years ago by JacksonBurns
  0

• add test coverage action

  #164 opened 3 years ago by JacksonBurns
  0

• Add tsne

  #152 opened 3 years ago by himaghna
  0

• Add ability to manipulate global plot parameters (especially for densities)

  #154 opened 3 years ago by himaghna
  0

• Draw molecule does not work with measure search

  #150 opened 3 years ago by himaghna
  1

• Add ability to manipulate global fingerprint properties

  #155 opened 3 years ago by himaghna
  1

• Add visualization of dataset

  #153 opened 3 years ago by himaghna
  1

• Debug multiple display windows

  #134 opened 3 years ago by himaghna
  1

• add support for the MODelability Index

  #140 opened 3 years ago by JacksonBurns
  1

• make pylustrator toggle-able

  #141 opened 3 years ago by JacksonBurns
  1

• Add get n most similar molecules in molecule set to target molecule functionality in the compare to dataset

  #133 opened 3 years ago by himaghna
  0

• add linkage cluster ward’, average’, ‘single’

  #135 opened 3 years ago by himaghna
  0