Welcome to rgmol’s documentation!

rgmol is a python package that intends to offer calculations and visualizations of molecular properties. Its main purpose is to compute and visualize the eigenmodes of kernels from CDFT.

Tutorials

A detailed tutorial can be found in this part.

• Tutorials
  • Getting Started
  • Plotting Methods
  • Writing and Reading
  • Multithreading
  • Additional Informations

rgmol API

All the functions that can be used in rgmol are detailed in this part.

• rgmol API
  • Atoms and Molecules
  • Extraction Functions from Outputs
  • Representation Methods
  • Writing Methods
  • Multithreading Function
  • Computation Methods
  • Grid Functions
  • Reconstruction on Representation Grid Functions