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VlachosGroup
/
AIMSim
A Python toolbox to work with molecular similarity
https://vlachosgroup.github.io/AIMSim/README.html
MIT License
30
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4
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Fix MorganGenerator Deprecation Warning
#272
JacksonBurns
closed
3 weeks ago
0
Debugging Mac Failures
#271
JacksonBurns
closed
1 month ago
1
fix import of get_cmap
#270
JacksonBurns
closed
3 months ago
0
Drop k-medioids Clustering
#269
JacksonBurns
closed
4 months ago
0
Build a minimal dependency, core-only package
#268
JacksonBurns
closed
6 months ago
1
Fix Missing import of `warnings` Inside `visualize_dataset.py`
#267
JacksonBurns
closed
7 months ago
0
Use SimSIMD for Acclerated Similarity Comparisons
#266
JacksonBurns
opened
7 months ago
0
Update clustering.py for compatibility with latest sklearn
#265
JacksonBurns
closed
7 months ago
0
name ’warn‘ is not defined
#264
lililololililolo
closed
7 months ago
2
small patches to demo notebook
#263
JacksonBurns
closed
9 months ago
0
Fixup Demo Notebook for AIMSim Demo
#262
JacksonBurns
closed
9 months ago
0
Update requirements.txt to avoid pyyaml 3.12 incompatible versions
#261
JacksonBurns
closed
10 months ago
4
`AIMSim` v2.1.0
#260
JacksonBurns
closed
1 year ago
1
Reinstate Support for `mordred` via `mordredcommunity`
#259
JacksonBurns
closed
1 year ago
0
Fix PyYaml Cython 3 Incompatibility Issue
#258
JacksonBurns
closed
1 year ago
0
Similarity Heatmap and Scatter Plot should warn users when running on large datasets
#257
JacksonBurns
closed
1 year ago
1
Hacked
#256
Talalgmel
closed
1 year ago
0
add the minhash fingerprint
#255
JacksonBurns
closed
1 year ago
1
add citation file
#254
JacksonBurns
closed
1 year ago
0
Molecule set verbose fix
#253
JacksonBurns
closed
1 year ago
0
Optional `mordred` Install Cleanup and Documentation
#252
JacksonBurns
closed
1 year ago
0
pip install aimsim[mordred] not working on Mac
#251
GattiMh
closed
1 year ago
4
fix issue #244
#250
himaghna
closed
1 year ago
0
AIMSim Installation Instructions
#249
JacksonBurns
closed
1 year ago
1
Fix TSNE perpelexity parameter for sklearn 1.2.1
#248
himaghna
opened
1 year ago
2
Many dependency conflicts make installation impossible
#247
wittregr
closed
1 year ago
2
Implement the MinHash Fingerprint
#246
JacksonBurns
closed
1 year ago
0
`verbose` option in `molecule_set`
#245
JacksonBurns
closed
1 year ago
0
Specifying `determine` for fingerprint but not similarity measure leads to exception
#244
JacksonBurns
closed
1 year ago
1
Undocumented behavior when processing excel files
#243
JacksonBurns
opened
1 year ago
0
Add Mac Silicon CI + Build Test
#242
JacksonBurns
closed
4 months ago
1
Loosen Dependency Requirements for Python Compatibility by Dropping Mordred
#241
JacksonBurns
closed
1 year ago
7
```pip install aimsim``` not working on MacOSX
#240
himaghna
closed
1 year ago
1
do not use latest buggy ctk update
#239
JacksonBurns
closed
1 year ago
2
update ctk font customization
#238
JacksonBurns
closed
1 year ago
1
UI ValueError issue
#237
himaghna
closed
1 year ago
4
Create test_ToolTip.py
#236
JacksonBurns
closed
1 year ago
0
problem running program
#235
neococo
closed
1 year ago
6
232 pairwise similarity with numeric semtem characterization thermodynamic quantities catalyst and solvent descriptors
#234
himaghna
closed
1 year ago
0
Updating Reference
#233
JacksonBurns
closed
1 year ago
1
Pairwise similarity with numeric (SEM/TEM characterization, thermodynamic quantities) catalyst and solvent descriptors
#232
Anjana-T-Puliyanda
closed
1 year ago
0
Update tutorial notebook to reflect new GUI design
#231
JacksonBurns
closed
2 years ago
0
Update UI Tutorial in DemoNB
#230
JacksonBurns
closed
2 years ago
0
GUI Upgrade
#229
JacksonBurns
closed
2 years ago
1
Migrate GUI from Tkinter to CustomTkinter
#228
JacksonBurns
closed
2 years ago
0
Adding Orientation Sensitive Biological Descriptor
#227
JacksonBurns
closed
1 year ago
1
Add file browser using `filedialog`
#226
JacksonBurns
closed
2 years ago
0
Figures not displaying correctly fix
#225
JacksonBurns
closed
2 years ago
0
Add a `filedialog` for selecting the database file and target molecule
#224
JacksonBurns
closed
2 years ago
0
use lru_cache for speedup and compatibility
#223
JacksonBurns
closed
2 years ago
1
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