PolySMILES

• A module to process polymer information, written in SMILES format

Important

• A newer format, PolyMOL, is available!
• https://github.com/KanHatakeyama/PolyMolParser

What can be done?

Install

• pip install git+https://github.com/KanHatakeyama/polySMILES.git
• RDKit and networkX are required

Notes

• This module works on "pysmiles" library
• https://pypi.org/project/pysmiles/

Todo

• Implement graph neural nets to process the polymer data

History

• version 2021.3.18
• version 2021.5.04
  • Impllement fingerprint and JRGUI, change interfaces
• version 2021.6.01
  • Implement mordred
• version 2021.6.10
  • Save and reload already calculated descriptors
• version 2021.6.19
  • Ignore warning while parsing smiles

Author

• Kan Hatakeyama-Sato
• Waseda University
• https://kanhatakeyama.github.io/
• http://www.appchem.waseda.ac.jp/~polymer/PolymerDatabase/