A tool to create pixel-accurate energy diagrams as ChemDraw object
A tool to create pixel-accurate energy diagrams as ChemDraw object.
A Chinese version of this article is available.
Execution
If you don’t have Python environment, there is an executable version (packed by cx_freeze on Windows 10) in the release. Run Draw_Energy_Diagram_XML.exe in the folder.
Alternatively, if you have a Python environment with PyQt, openpyxl and matplotlib, call the main script by first cd / dir to the project folder and call:
python Draw_Energy_Diagram_XML.py. (On windows, you can also just double click Draw_Energy_Diagram_xml.bat)
Background
In the literatures, I see lots of people use the ChemDraw+mouse+eye method to draw energy diagrams. It is tedious and sometimes extremely inaccurate. Sometimes even the qualitative order breaks down, which could be very misleading. As an example, the left figure below is