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VlachosGroup
/
AIMSim
A Python toolbox to work with molecular similarity
https://vlachosgroup.github.io/AIMSim/README.html
MIT License
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Show outliers(s) in a 2-D embedding embedding plot of the dataset
#122
himaghna
closed
3 years ago
0
Transfer responsiblity for all molecule loading to dedicated methods in Molecule class
#121
himaghna
closed
3 years ago
0
Show pearson correlation in parity plot of response of similar and dissimilar molecules
#120
himaghna
closed
3 years ago
0
Change default to show entire similarity heatmap
#119
himaghna
closed
3 years ago
0
In property variation with similarity, show correlation
#118
himaghna
closed
3 years ago
0
Change all norm based similarity to be 1/(1+norm)
#117
himaghna
closed
3 years ago
0
Fix e.message = empty string if it is None
#116
himaghna
closed
3 years ago
0
Fix compare to target molecule
#115
himaghna
closed
3 years ago
0
Clean clustering plot
#114
himaghna
closed
3 years ago
0
Check that clustering method is suitable for similarity type
#113
himaghna
closed
3 years ago
0
Fix clustering not working for logP
#112
himaghna
closed
3 years ago
0
Ensemble similarity metric
#111
himaghna
closed
2 years ago
0
Ensemble fingerprint
#110
himaghna
closed
2 years ago
1
Visual plot fix
#109
himaghna
closed
3 years ago
0
fix L-norm similarity
#108
himaghna
closed
3 years ago
0
Similarity heatmap should be full not lower matrix
#107
himaghna
closed
3 years ago
0
Fix subsample data not working
#106
himaghna
closed
3 years ago
0
Add tests for SimilarityMeasure
#105
himaghna
closed
3 years ago
0
Import all exceptions
#104
himaghna
closed
3 years ago
0
Add all 44 similarity metrics from Todeschini (2012)
#103
himaghna
closed
3 years ago
0
Implement simple matching similarity
#102
himaghna
closed
3 years ago
0
Read fingerprint_params from config to modify fingerprint defaults
#101
himaghna
closed
3 years ago
0
Convert docstring from numpy to google
#100
himaghna
closed
3 years ago
1
LAST: Format according to PEP8, re-gen docs
#99
himaghna
closed
3 years ago
1
Ensure all docstring is consistent
#98
himaghna
closed
3 years ago
2
Ensure all windows in console and GUI are consistent in style
#97
himaghna
closed
3 years ago
1
Ensure no extraneous comments in code
#96
himaghna
closed
3 years ago
2
Containerize application
#95
himaghna
closed
2 years ago
1
Increase test coverage to ~ 90% for non plotting scripts
#94
himaghna
closed
3 years ago
1
Add tests for SMARTS strings
#93
himaghna
closed
3 years ago
1
Add support to choose radius in Morgan fingerprint for consistency with ECFP
#92
himaghna
closed
3 years ago
2
Solve Issue #90
#91
himaghna
closed
3 years ago
0
Move compare to target molecule functionality over to MoleculeSet
#90
himaghna
closed
3 years ago
0
Solve issue #84
#89
himaghna
closed
3 years ago
0
Fix Issue #85
#88
himaghna
closed
3 years ago
0
Cleanup docstring in Tasks
#87
himaghna
closed
3 years ago
0
Standardize console output format for all tasks
#86
himaghna
closed
3 years ago
1
Throws errors if directory containing output files doesn't exist
#85
himaghna
closed
3 years ago
0
config_reader throws err if task has no configs (issue for tasks with optional parameters)
#84
himaghna
closed
3 years ago
0
Identify outliers dev
#83
JacksonBurns
closed
3 years ago
0
add support for mordred
#82
JacksonBurns
closed
3 years ago
0
Launch tasks when __name__ == '__main__
#81
himaghna
closed
3 years ago
0
Add visualizing cluster with pca
#80
himaghna
closed
3 years ago
0
Compile a list of descriptors to implement
#79
himaghna
closed
3 years ago
1
Compile a list of similarity and distance measures to implement
#78
himaghna
closed
3 years ago
1
Add outlier detection
#77
himaghna
closed
3 years ago
1
Add conda and pip install
#76
himaghna
closed
3 years ago
1
Add PCA
#75
himaghna
closed
3 years ago
0
Add test docstring
#74
himaghna
closed
3 years ago
0
Add docstring to methods
#73
himaghna
closed
3 years ago
0
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