FP2VEC: a new molecular featurizer for learning molecular properties https://doi.org/10.1093/bioinformatics/btz307
This repositary provides example codes for FP2VEC and CNN based QSAR model.
- Tox21: the example of classification task on Tox21 dataset.
- ESOL: the example of regression task on ESOL dataset.
The FP2VEC and the QSAR model is implemented by Tensorflow and DeepChem.