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README.md

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 # REINVENT
 Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
+=============
+
+Source code for the method described in:
+
+[Molecular De Novo Design through Deep Reinforcement Learning](https://arxiv.org/abs/1704.07555)
+
+## Requirements
+
+This package requires:
+* Python 2.7
+* Tensorflow 1.0 
+* [RDkit](http://www.rdkit.org/docs/Install.html)
+* Scikit-Learn (for QSAR scoring function)
+
+## Usage
+
+To use with a custom SMILES file:
+* Create MolData and Vocabulary instances using "python data_structs.py [location of SMILES file]"
+* Run the model.py pretrain_rnn method pointing to the MolData and Vocabulary files created
+* The Prior will be saved in the folder specified.
+* Run the model.py train_agent method to train agent, and the model.py sample method (after, or both before and after for comparison) to generate samples
+
+The datasets and pretrained Priors used in the paper can be found under "Releases"
+
+## To Do
+
+* Make a package
+* Add argparser to facilitate usage
+
+Any further comments/suggestions/criticism/questions are welcome! 
+
+For contact outside of GitHub: m.olivecrona@gmail.com