README.md

Molecule-RNN

Molecule-RNN is a recurrent neural network built with Pytorch to generate molecules for drug discovery.

Tokenization of SMILES

There are different ways to tokenize SMILES, 3 of them are implemented in this project:

1. Character-level tokenization.
2. Regular expression-based tokenization.
3. SELFIES tokenization.

Dataset

The chembl28 dataset is used.

Training

1. Modify the path of dataset in train.yaml to your downloaded dataset by setting the value of dataset_dir.

2. Run the training script.

python train.py

Sampling

We can generate molecules by sampling the model according to the output distribution.

python sample.py