brendaferrari / m2o-head-tail-assign

This tool performs the polymerization of monomers assigning the head and tail atom positions at the oligomer.

m2pCalculations (temporary name)

This project was developed using m2p software source code as a base to build a modified version that is able to perform polymerization of monomers assigning the head and tail of the polymers.

The original source-code was structured as the following:

m2p
├── .github
    ├── workflows
        └── pypi_publish.yml
├── build
    ├── lib
        ├── m2p
            └── __init__.py
├── examples
    ├── Example for Creating Thermoplastic Structures.ipynb
    └── Example for Stereoenumerating Ester Monomers.ipynb
├── m2p
    ├── __init__.py
    ├── _version.py
    ├── monomers.py
    ├── polyestimator.py
    ├── polymaker.py
    ├── stereo_reactions.py
    └── utils.py
├── tests
    ├── test_monomers.py
    └── test_rxns.py
├── .gitattributes
├── .gitignore
├── travis.yml
├── Dockerfile
├── LICENSE
├── MANIFEST.in
├── README.md
├── __init__.py
├── environment.yml
├── requirements.txt
├── setup.cfg
├── setup.py
└── versioneer.py

The present modified source-code is structured as following (New* and Modified**):

m2pCalc
├── datasets*
    ├── monomers.original.csv
    ├── monomers.csv
    ├── output_monomers.csv
    ├── polymerization_output.csv
    └── polymerization.csv
├── examples
    ├── performance.ipynb*
    ├── polymerization.ipynb*
    └── separation-polymerization.ipynb*
├── m2pCalc
    ├── __init__.py
    ├── data.py*
    ├── monomers.py
    ├── performance.py*
    ├── polyestimator.py
    ├── polymaker.py**
    ├── stereo_reactions.py
    └── utils.py
├── tests
    ├── test_monomers.py
    └── test_rxns.py
├── .gitignore**
├── LICENSE**
├── README.md**
├── __init__.py**
├── environment.yml
├── requirements.txt
└── setup.py**

Documentation

Installation

• Download the code file to your desired directory and unzip it

Running the script

• To polymerize: The polymerization.ipynb file has all the steps needed to run the code.

  By default, head and tail option is False. To enable add head_tail=True to Polymaker class and to thermoplastic function.

• To polymerize homopolymers and copolymers separately: The separation-polymerization.ipynb file has all the steps needed to run the code.

  By default, head and tail option is False. To enable add head_tail=True to Polymaker class and to thermoplastic function.

• To verify results: The performance.ipynb file has all the steps needed to calculte perfomance, validate and verify all remaining data that was not calculated.

More information about the functions can be found at the m2pCalc directory

---

Authorship

• Author: Brenda Ferrari ([bferrari])
• Co-author: Ronaldo Giro (rgiro)
• Co-author: Mathias Steiner ([mathiast])