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.
- 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