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README.md

README.md

 
 

carlos_fit_parallel.py

carlos_fit_parallel.py

 
 

detp.out

detp.out

 
 

detv.out

detv.out

 
 

dump_descriptor.py

dump_descriptor.py

 
 

fingerprints_dan.py

fingerprints_dan.py

 
 

gpr.png

gpr.png

 
 

lasso.png

lasso.png

 
 

mol_descriptors.py

mol_descriptors.py

 
 

morgan_prints.out

morgan_prints.out

 
 

parse_mol_data.py

parse_mol_data.py

 
 

preprocess_mol_data.py

preprocess_mol_data.py

 
 

scrub_null_columns.py

scrub_null_columns.py

 
 

split_work.py

split_work.py

 
 

test.py

test.py

 
 

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Code used for work in publication: https://arxiv.org/abs/1807.06156

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