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skinniderlab
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CLM
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addressing issue 142
#144
vineetbansal
closed
4 months ago
0
Addressing some of the test cases mentioned in #Issue 131
#143
anushka255
closed
4 months ago
1
Bug introduced in collect-tabulated-molecules
#142
vineetbansal
closed
4 months ago
1
Should use train0 and test0 here
#141
vineetbansal
closed
3 months ago
2
We should be using train0 here
#140
vineetbansal
closed
3 months ago
6
minor refactorings for train_discriminator
#139
vineetbansal
closed
4 months ago
0
Potential bug in write_structural_prior
#138
anushka255
closed
4 months ago
1
Updated train discriminator to have same number of train and sampled smiles
#137
anushka255
closed
4 months ago
0
Integrating data generated after implementing inchikey
#136
anushka255
closed
4 months ago
0
Generated new files after implementation of inchikey
#135
anushka255
closed
4 months ago
0
Vb/docs
#134
vineetbansal
closed
4 months ago
0
support for inchikeys (issue #131); test data not updated yet
#133
vineetbansal
closed
4 months ago
1
compress outputs
#132
skinnider
closed
3 months ago
0
compare by inchikey, not canonical smiles
#131
skinnider
opened
4 months ago
6
some optimizations for the freq_dist plot
#130
vineetbansal
closed
4 months ago
0
Fingerprints in the CLM package
#129
skinnider
opened
4 months ago
0
sample_seed
#128
vineetbansal
closed
4 months ago
0
Resource tracking
#127
vineetbansal
opened
4 months ago
0
calculate_outcomes tweaks
#126
vineetbansal
closed
4 months ago
0
weighted sampling
#125
vineetbansal
closed
4 months ago
0
Investigate valence error
#124
vineetbansal
opened
4 months ago
0
os.makedirs in commands
#123
vineetbansal
closed
1 month ago
0
Updated frequency display in plots to be in ascending order
#122
anushka255
closed
4 months ago
0
Consistent naming of steps/commands
#121
vineetbansal
opened
4 months ago
2
Adding plot for outcome distribution
#120
anushka255
closed
3 months ago
0
Vb/inchikey
#119
vineetbansal
closed
4 months ago
1
tweaks for model_eval steps
#118
vineetbansal
closed
4 months ago
0
Some minor fixes
#117
anushka255
closed
4 months ago
1
Incorporating add_carbon to snakemake
#116
anushka255
closed
4 months ago
1
calculate_outcomes with randomize=True in read_file
#115
vineetbansal
closed
4 months ago
1
no multithreading on inner_write_structural_prior_CV
#114
vineetbansal
closed
4 months ago
0
Use pytest's tmp_path fixture
#113
vineetbansal
closed
3 months ago
1
Index calculation is incorrect
#112
vineetbansal
opened
4 months ago
0
more logging; true randomization
#111
vineetbansal
closed
4 months ago
0
Added plot for frequency distribution and respective test case for it
#110
anushka255
closed
4 months ago
0
Added add_carbon step to structural prior
#109
anushka255
closed
4 months ago
0
bug fix for error observed in certain runs on npmrd dataset
#108
vineetbansal
closed
4 months ago
0
Unnecessary Computation
#107
vineetbansal
closed
4 months ago
1
introducing plot for train_discriminator
#106
anushka255
closed
4 months ago
0
added plot in write_nn_tc test
#105
anushka255
closed
4 months ago
0
multithreaded inner_write_structural_prior_CV
#104
vineetbansal
closed
4 months ago
1
plotting outcomes in relevant test
#103
vineetbansal
closed
4 months ago
0
Setting PYTHONHASHSEED in pyproject.toml
#102
vineetbansal
closed
2 months ago
1
Making plotting commands tolerant of changing bins
#101
vineetbansal
opened
4 months ago
0
introduced invalid smile in freq-avg file for more robust testing
#100
vineetbansal
closed
4 months ago
0
Introducing plot for write_nn_tc
#99
anushka255
closed
4 months ago
0
Fixed a bug in train_discriminator
#98
anushka255
closed
4 months ago
0
Fixed the small bug on calculate outcome distribution
#97
anushka255
closed
4 months ago
0
Introducing plot command and plot for calculate outcomes
#96
anushka255
closed
4 months ago
3
add_carbon.py needs refactoring
#95
vineetbansal
opened
4 months ago
0
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