BiMoRec

This is the code repository for the paper Medication Recommendation via Dual Molecular Modalities and Multi-Step Enhancement.

data: The data folder stores the dataset and processed files

• smiles_3d: Folder for storing 3D molecular data.
• 3d.py: Test whether Smiles has corresponding 3D files and whether molecular substructures can generate 3D structures.
• processing_4.py: Processing the Mimic4 dataset.
• substructure_smiles_3d.sdf: Write all the 3D data of substructures in one SDF file.

saved: Pre-trained model parameter files and BiMoRec model parameter files can be used for testing.

src: Storage location of code. The overall structure of the code is based on some of MoleRec's code.

• BiMoRec.py: Main model file.
• gnn: Support files including GVP and GIN networks.
• main.py: Main program file, including parameter settings and pre data reading.
• training.py: Related training functions.