multigraph-colab

MultiGraph Generation Modules and Script Documentation

Module: multi_g_module.ipyn

This module contains functions and logic to generate a multigraph based on PDB files and activity values.

Script: multi_g_generation.ipyn

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.

Data Location: 'MG/data'

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'.

Libraries Required:

• 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.