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Computational pipeline to enhance Genome-Scale Modelling prediction accuracy

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EMMAi pipeline

Description

The EMMAi repository contains a collection of IPython notebooks, Python scripts, and SLURM batch files designed to facilitate the EMMAi computational workflow.

Contents

  • IPython Notebooks: Interactive notebooks for data analysis and visualization.
  • Python Scripts: Standalone scripts for various computational tasks. These for the most part duplicate the code in the IPython notebooks.
  • SLURM Batch Files: Scripts to manage and execute jobs on SLURM-based high-performance computing clusters. These execute the Python scripts after activating a CONDA environment.

Requirements

To use the contents of this repository, you will need the following:

  • Python 3.9
  • Jupyter Notebook
  • SLURM workload manager (for batch files)
  • MAMBA (or CONDA if you prefer)

Installation

  1. Clone the repository:

    git clone --recurse-submodules git@github.com:csiro-internal/emmai.git
  2. There are two installation scripts provided in the setup_scripts directory. 1 One for HPC systems with GPU and CPU clusters - see the detailed README and one for standalone systems - see the detailed README

Executing the pipeline

  1. After following the installation guidelines you can choose to execute the pipeline in 1 of three ways, or a combination of the three - if you know what you are doing.

    i. By running the Jupyter notebooks sequentially starting with: notebooks/1_data_retrieval.ipynb

    ii. By executing the python scripts sequentially starting with: source env.sh python_scripts/1_data_retrieval.py

    iii. Or by running a combination of the batch scripts in hpc_scripts. See See the HPC README for details.

License

This software is licensed under the GNU General Public License, version 3 (GPLv3).

Copyright (C) 2025, CSIRO

This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or any later version.

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