mengtinghuang / Meta-hAOX

Meta-hAOX

Code for "In silico prediction of metabolic reaction catalyzed by human aldehyde oxidase" this paper

Requipments

• python 3.7
• pyTorch 1.5.0+
• DGL 0.5.2+
• dgllife
• scikit learn
• rdkit
• numpy

fingerprint-based methods

We applied RDKit to generate atom environment fingerprint to construct SOM prediction models for hAOX .

graph-based methods

The GNN model automatically extracts atom environment features through convolutional layers.

sequence-based methods

We also tried to construct a sequnce to sequence model to predict the SOMs by hAOX