Complete pipeline to run the ligand binding affinity prediction using deep learning.
Consult the help (
--help) for the parameter names and more details.
Creates the model I/O names and the
Runs by default for all targets.
That will generate files with all possible SMILES tokens for that dataset.
Creates all files for a specific target to train and test a neural network.
example-5-ht2a.sh script will generate all files to train and run the ligand binding prediction for the receptor 5-ht2a with 0 and 75 alternatives.
Install Keras Gaia to train and run the example projects in
The pathss are relative to the