jpk-opensource / csg

Chemical Structure Generator

CSG: Chemical Structure Generator

A simple Chemical Structure Generator.

Requirements

• Python 3 (>= v3.8)
• PyQt5 (optional; >= v5.15.0 required for graphical front-end)
• Matplotlib (>= v3.3.1)

Install Dependencies

Change to the source directory and type the following command:

pip install -r requirements.txt

Workaround for macOS Big Sur on the Apple M1 chip

The required version of PyQt5 cannot be installed using pip on M1 MacBooks (tested on the MacBook Air) as of the time of writing. A workaround for this is as follows:

• Make sure you have installed Homebrew.

• Run the following commands for PyQt5 v5.15.4 running on Python 3.9 (replace versions in the command appropriately):

  brew install pyqt5
  mv /opt/homebrew/Cellar/pyqt@5/5.15.4_2/lib/python3.9/site-packages/* /Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-packages/
  

• Install matplotlib using pip:

  pip3 install matplotlib
  

• Run CSG:

  ./csg.py
  

Usage

Usage: csg.py [OPTION]
    Generate simple chemical structures.

Options:
    --cli           Run in the terminal
    --help,   -h    Show this help message and exit
    --version -V    Show version information and exit

License

Copyright © 2020-2021 Jithin Renji, Kannan MD, Pranav Pujar

CSG 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 (at your option) any later version.

CSG is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with CSG. If not, see https://www.gnu.org/licenses/.