This module contains functions and logic to generate a multigraph based on PDB files and activity values.
This script imports the multi_g_module
module to generate a multigraph based on PDB files and activity values.
Usage:
- Ensure the multi_g_module
module is in the same directory or is accessible in the Python path.
- Data, including PDB files and activity values, should be placed in the 'MG/data' directory.
The 'MG/data' directory contains the following data: - PDB files: Molecular structure files in PDB format. - Activity values: Values associated with each PDB file, organized in csv file in 'MG/data/activity_data'.
- math
- os
- itertools
- pandas
- numpy
- torch
- csv
- MDAnalysis
- Bio.PDB
- torch_geometric
- torch_geometric.data
- functools
Ensure that these libraries are installed before running the script.