Welcome to subproptools’s documentation!

subproptools is a package used for getting data from .sum files produced by AIMAll software. Created and maintained by the Mawhinney group. subproptools.qtaim_extract contains functions for extracting atomic, group, BCP, and charge concentration properties from .sum files. subproptools.sub_reor contains tools for rotating substituents to the desired coordinate system.

Getting Started:

• Installation
• Tips

Contents:

• Property Extraction Usage
  • Installation
  • Get xyz of atoms in sumfile
  • Extracting Atomic Properties
  • Convert Atomic Properties to Group Properties
  • Extracting BCP Properties
  • Get DI between a substituent and the rest of the molecule
  • Extracting Properties for a set of molecules
  • Charge Concentration Manipulation
  • Get CC, BCP, Group and Atomic propeties for a substituent
• Rotation Usage
  • Installation
  • Perform Rotation for a Molecule
  • Output Rotated Molecule to gjf file
  • Rotate a Set of Molecules
  • Rotation with Precomputed Atomic and Critical Point Properties

subproptools API:

• API
  • subproptools.qtaim_extract
  • subproptools.sub_reor

Indices and tables

• Index

• Module Index

• Search Page