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VlachosGroup
/
AIMSim
A Python toolbox to work with molecular similarity
https://vlachosgroup.github.io/AIMSim/README.html
MIT License
33
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4
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add explicit CI for python versions
#222
JacksonBurns
closed
2 years ago
0
move doc generation to separate branch
#221
JacksonBurns
closed
2 years ago
0
Add Python Version CI
#220
JacksonBurns
closed
2 years ago
0
Bump numpy from 1.21.0 to 1.22.0
#219
dependabot[bot]
closed
2 years ago
5
Update max specification config
#218
himaghna
closed
2 years ago
0
Add example
#217
himaghna
closed
2 years ago
0
Add example
#216
himaghna
closed
2 years ago
0
Add new tutorial on using Tasks in Python
#215
himaghna
closed
2 years ago
0
Update references from AIMSim to aimsim for imports
#214
himaghna
closed
2 years ago
0
Update tasks with docstring
#213
himaghna
closed
2 years ago
0
Fix error thrown if no params passed for lower dimensional embedding
#212
himaghna
closed
2 years ago
0
Change default cluster colors from cmap to hex
#211
himaghna
closed
2 years ago
0
Add conda env file for macOS
#210
himaghna
closed
2 years ago
0
Rename `AIMSim` to `aimsim` on PyPI to Simplify imports and Conform with PEP8
#209
JacksonBurns
closed
2 years ago
1
Fix bug init form excel throws error if no smiles
#208
himaghna
closed
2 years ago
0
Fix overlapping GUI elements on Mac while maintaining Windows Functionality
#207
JacksonBurns
closed
2 years ago
1
Potential Speedup for Matrix Enumeration
#206
JacksonBurns
closed
2 years ago
0
Update docstring
#205
himaghna
closed
2 years ago
0
Update gitignore
#204
himaghna
closed
2 years ago
0
Change plotting fontsizes
#203
himaghna
closed
2 years ago
0
Reformat spaces
#202
himaghna
closed
2 years ago
0
Cluster_data task always plotting MDS embedding
#201
himaghna
closed
2 years ago
1
Add interactive scatter plots for scatter plots
#200
himaghna
closed
2 years ago
2
Add interactive plots
#199
himaghna
closed
2 years ago
0
Solve empty handles passed for legends
#198
himaghna
closed
2 years ago
0
Add sampling
#197
himaghna
closed
2 years ago
1
Change docstring for MoleculeSet class
#196
himaghna
closed
2 years ago
0
Change docstring for MoleculeSet class
#195
himaghna
closed
2 years ago
0
Change docstring for MoleculeSet class
#194
himaghna
closed
2 years ago
0
Update documentation
#193
himaghna
closed
2 years ago
0
PEP8 formatting changes
#192
himaghna
closed
2 years ago
0
PEP8 compliance
#191
himaghna
closed
2 years ago
0
Update documentation
#190
himaghna
closed
2 years ago
0
Update documentation
#189
himaghna
closed
2 years ago
0
Reducing Execution Time
#188
JacksonBurns
closed
2 years ago
4
Add new dimensionality reduction methods
#187
himaghna
closed
2 years ago
0
Initilize plot_settings to empty dict
#186
himaghna
closed
2 years ago
0
Unify interface of cluster_data and visualize dataset
#185
himaghna
closed
2 years ago
0
Fix "No handles with labels found to put in legend." warning
#184
himaghna
closed
2 years ago
1
Fix MeasureSearch parmaters
#183
himaghna
closed
2 years ago
0
Rename `molSim` to `AIMSim`
#182
JacksonBurns
closed
2 years ago
0
171 fix
#181
JacksonBurns
closed
2 years ago
1
add support for a single `random_state` for all non-deterministic operations
#180
JacksonBurns
closed
2 years ago
1
Fix test_MeasureSearch test_logfile_generation failing
#179
himaghna
closed
2 years ago
0
add automatic multiprocessing configuration
#178
JacksonBurns
closed
2 years ago
0
add support for PaDELPy
#177
JacksonBurns
closed
2 years ago
0
new tests for measure search
#176
JacksonBurns
closed
2 years ago
2
Remove redundant import statements
#175
himaghna
closed
2 years ago
0
Solve logging in measure search
#174
himaghna
closed
2 years ago
0
Draw molecule does not work with MeasureSearch
#173
himaghna
closed
2 years ago
1
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