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skinniderlab
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CLM
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Fixed the small bug on calculate outcome distribution
#97
anushka255
closed
5 months ago
0
Introducing plot command and plot for calculate outcomes
#96
anushka255
closed
5 months ago
3
add_carbon.py needs refactoring
#95
vineetbansal
closed
2 weeks ago
0
max_* values in Snakefile_model_eval
#94
vineetbansal
opened
5 months ago
0
test for prep_nn_tc before upcoming refactoring for speedup
#93
vineetbansal
closed
5 months ago
0
Introducing add_carbon and a test case for it
#92
anushka255
closed
5 months ago
0
Added snakemake rule for calculate_outcome_distr
#91
anushka255
closed
5 months ago
0
Add calculation of bin to inner-collect-tabulated-molecules
#90
vineetbansal
opened
5 months ago
0
Possible code redundancy and optimizations
#89
vineetbansal
opened
5 months ago
0
Some fixes in snakefile and calculate outcomes
#88
anushka255
closed
5 months ago
0
Introducing Calculate Outcome Distribution and Test Case for it
#87
anushka255
closed
5 months ago
0
Added some other rules on snakemake
#86
anushka255
closed
5 months ago
0
Refactored train_discriminator to use only a subset of molecules
#85
anushka255
closed
5 months ago
0
refactored calculate_outcomes to use DataFrames (easier to reason about)
#84
vineetbansal
closed
5 months ago
0
Tweaks
#83
vineetbansal
closed
5 months ago
0
changes in baseline calculate_outcome.csv and corresponding code tweaks
#82
vineetbansal
closed
5 months ago
0
Minor tweaks with prep_outcomes/calculate_outcomes
#81
vineetbansal
closed
3 months ago
0
Introducing Snakefile for Model Evaluation
#80
anushka255
closed
5 months ago
0
Calculating descriptors for individual frequency ranges
#79
anushka255
closed
5 months ago
0
refactor to write out bin for input
#78
vineetbansal
closed
5 months ago
0
bumped up memory
#77
vineetbansal
closed
5 months ago
0
tweaks for process_tabulated_molecules
#76
vineetbansal
closed
5 months ago
0
added write_frequency_distribution along with its test case
#75
anushka255
closed
5 months ago
0
Introducing train discriminator and a test case for it
#74
anushka255
closed
5 months ago
0
Expected failing test
#73
vineetbansal
opened
5 months ago
1
Scripts to generate prep files - Python
#72
anushka255
closed
5 months ago
0
Refactored write_nn_tc
#71
anushka255
closed
5 months ago
0
2 candidate bugfixes with calc_outcomes
#70
vineetbansal
closed
6 months ago
0
Refactored calculate_outcomes
#69
anushka255
closed
5 months ago
1
added test case for write_nn_tc
#68
anushka255
closed
5 months ago
0
testing values, not hashsum
#67
vineetbansal
closed
6 months ago
0
Added test case for calculate outcomes
#66
anushka255
closed
6 months ago
1
progress bar for long-running step
#65
vineetbansal
closed
6 months ago
0
Test file without augmentation
#64
vineetbansal
closed
6 months ago
1
fingerprint checking for PubChem
#63
vineetbansal
closed
6 months ago
0
Make calculate_outcomes work with chunks of smiles
#62
vineetbansal
closed
4 months ago
0
Vb/readfile stream bugfix
#61
vineetbansal
closed
6 months ago
0
topk graph script
#60
vineetbansal
closed
6 months ago
0
Added some model evaluation files
#59
anushka255
closed
6 months ago
0
Added workaround to preprocess the new dataset
#58
anushka255
closed
6 months ago
0
Vb/snakemake resources
#57
vineetbansal
closed
6 months ago
0
added some comments
#56
vineetbansal
closed
6 months ago
0
invalid smile in pubchem truncated csv that should trigger an error
#55
vineetbansal
closed
6 months ago
1
bug fix for bug introduced in PR50
#54
vineetbansal
closed
6 months ago
0
reintroduced lost optimization
#53
vineetbansal
closed
6 months ago
0
Fixed some minor bugs
#52
anushka255
closed
6 months ago
1
Refactored structural, formula prior, and added common functionalities into functions.py
#51
anushka255
closed
6 months ago
0
incremental reading of files for steps where we don't need everything
#50
vineetbansal
closed
6 months ago
0
runtime optimization on tabulate_molecules
#49
vineetbansal
closed
6 months ago
0
Updated read smiles function to be more optimized for memory
#48
anushka255
closed
6 months ago
0
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