Smiles2vec

Proof of the concept implementation of smiles2vec paper

Implementation of SMILES2VEC paper for IGC50 data set.

Description

Activity is predicted from the smiles directly and R^2 value of 0.69 is obtained. The data set is about Tetrahymena pyriformis IGC50 48h toxicity.

Name		Name	Last commit message	Last commit date
Latest commit History 13 Commits
CRIvec.ipynb		CRIvec.ipynb
IGC50.xlsx		IGC50.xlsx
IGC50_data_EDA.ipynb		IGC50_data_EDA.ipynb
LICENSE		LICENSE
README.md		README.md
smarts2words.py		smarts2words.py
smiles2vec.ipynb		smiles2vec.ipynb