qSAR-net

Packages:

for GPU-enabled version of TensorFlow:

saved_sets/history.txt - contains confusion matrices and max validation rates from ten runs of the best network on the training set; 'cm':confusion_matrices, 'vr':max_validation_rates; it is used to find classes with very high and very low mean True Negative Rates

Name		Name	Last commit message	Last commit date
Latest commit History 40 Commits
data		data
random_seed		random_seed
tmp		tmp
DiceSimilarity_Matrix.csv		DiceSimilarity_Matrix.csv
Leucine supplement.ods		Leucine supplement.ods
README.md		README.md
compare_binary_arrays.ipynb		compare_binary_arrays.ipynb
environment.yml		environment.yml
environment_martasd.yml		environment_martasd.yml
environment_with_updates.yml		environment_with_updates.yml
network-final.ipynb		network-final.ipynb
quick_network.ipynb		quick_network.ipynb
receptors.txt		receptors.txt
receptors_descending.txt		receptors_descending.txt
repeated_molecules.txt		repeated_molecules.txt
singleton_analysis.ipynb		singleton_analysis.ipynb
tensorflow_example.ipynb		tensorflow_example.ipynb