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README.md

ligand-binding-deep-learning

Complete pipeline to run the ligand binding affinity prediction using deep learning. Consult the help (--help) for the parameter names and more details.

create-mapping

Creates the model I/O names and the nn-mapping file. Runs by default for all targets. That will generate files with all possible SMILES tokens for that dataset.

create-dataset

Creates all files for a specific target to train and test a neural network.

Example

The 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 examples/projects. The pathss are relative to the examples folder.

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