Code for "In silico prediction of metabolic reaction catalyzed by human aldehyde oxidase" this paper
- python 3.7
- pyTorch 1.5.0+
- DGL 0.5.2+
- dgllife
- scikit learn
- rdkit
- numpy
We applied RDKit to generate atom environment fingerprint to construct SOM prediction models for hAOX .
The GNN model automatically extracts atom environment features through convolutional layers.
We also tried to construct a sequnce to sequence model to predict the SOMs by hAOX