SMiPoly

PePy.tech (pip)	conda-forge:

Documentation : https://pejpohno.github.io/SMiPoly/

Demo video

1. About SMiPoly

"SMiPoly (Small Molecules into Polymers)" is rule-based virtual library generator for discovery of functional polymers. It is consist of two submodules, "monc.py" and "polg.py".
"monc.py" is a monomer classifier from a list of small molecules, and "polg.py" is a polymer repeating unit generator from the classified monomer list.

How To Cite (publications)

SMiPoly: Generation of a Synthesizable Polymer Virtual Library Using Rule-Based Polymerization Reactions
Mitsuru Ohno, Yoshihiro Hayashi, Qi Zhang, Yu Kaneko, and Ryo Yoshida
Journal of Chemical Information and Modeling 2023 63 (17), 5539​-5548
DOI: 10.1021/acs.jcim.3c00329
https://doi.org/10.1021/acs.jcim.3c00329
(version 0.0.1 was used)

2. Current version and requirements

current version = 1.1.2
requirements

• pyhon 3.10, 3.11, 3.12, 3.13, 3.14
• rdkit >= 2023.9.1
• numpy >= 1.26.0
• pandas >= 2.1.0

3. Getting start

Installation

SMiPoly can be installed with pip or conda.

$pip install smipoly

or

$conda install conda-forge::smipoly

Sample script

Download 'sample_script/sample_smip_demo4.ipynb' from SMiPoly repository.
To run this demo script, Jupyter Notebook is required.

Sample data

The sample dataset './sample_data/202207_smip_monset.csv' includes common 1,083 monomers collected from published documents such as scientific articles, catalogues and so on.

4. Copyright and license

Copyright (c) 2022 Mitsuru Ohno
Released under the BSD-3 license, license that can be found in the LICENSE file.

5. Related projects

RadonPy (Fully automated calculation for a comprehensive set of polymer properties)
https://github.com/RadonPy/RadonPy

6. THIRD-PARTY LICENSES

This software includes the following third-party libraries:

Library: Python Website: https://www.python.org/ License: Python Software Foundation License Version 2 Copyright © 2001–2025 Python Software Foundation

Library: NumPy Website: https://numpy.org/ License: BSD 3-Clause License Copyright (c) 2005–2025, NumPy Developers

Library: pandas Website: https://pandas.pydata.org/ License: BSD 3-Clause License Copyright (c) 2008–2025, PyData Development Team

Library: RDKit Website: https://www.rdkit.org/ License: BSD 3-Clause License Copyright (c) 2006–2025, Rational Discovery LLC, Greg Landrum, Julie Penzotti, and contributors