Download the dataset and unzip in root folder.
- training_with_pinns_with_early_stopping.py - To train the model on the basis of smile combinations.
- Evaluation/Evaluating_Model.ipynb - Uses three different methods to Evaluate the Models.
- clean_chembl25.smi - Consists of all the SMILE value ( > 1.7M )
- SMILE_Embeddings.ipynb - To create the vocabulary using all the SMILES obtained
- Download the data related to Smile Embeddings smile_embedding and unzip in ./Smile Embeddings folder.
- Reference : https://github.com/XinhaoLi74/SmilesPE