Awesome

Smiles2vec

Proof of the concept implementation of smiles2vec paper

Implementation of SMILES2VEC paper for IGC50 data set.

https://arxiv.org/abs/1712.02034

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.