Welcome to EmpMaps documentation!

EmpMap is a Python library for creating empirical electrostatic maps for small molecules, which can be used for infrared spectroscopy.

Check out the section for further information, including how to the project.

Note

This project is under active development.

Contents:

• Collect Map Class
• Fit Map Class
• Constants Class
• Empirical Map Setup Class
• Read Gaussian Logfile Class
• Poly Fit Class
• Potential Class
• Sinc DVR Class

Indies and Tables

• Index

• Module Index

• Search Page