PyOrbb v0.12.19 Documentation#

PyOrbb is an orbital interaction analysis tool and Python library enabling expert and non-expert users to perform high quality canonical MO analyses. This is the documentation website for both the Python library provided by PyOrbb and the graphical user interface.

Installation

_images/installation.png

Installation guide for PyOrbb.

installation.html

Main Publication

_images/publication.png

Read the accompanying PyOrbb publication.

https://onlinelibrary.wiley.com/doi/10.1002/jcc.70512

PyOrbb GitHub Repository

_images/github.jpg

Visit the open source PyOrbb GitHub repository.

https://github.com/TheoChem-VU/PyOrbb

Problems?

_images/question_mark.png

Open an issue for the developers.

https://github.com/TheoChem-VU/TCMU/issues/new

TheoCheM

_images/theochem_logo.png

Learn about our research group!

https://www.theochem.nl/

Learn about PyOrbb#

Getting Started

_images/get_started.png

Get started with using the PyOrbb program.

get_started.html

Warnings and Errors

_images/notices.png

An overview of warnings and errors provided by PyOrbb.

Examples

_images/examples.png

Example PyOrbb analyses.

GUI_examples/index.html

PyOrbb Python library#

Learn how to use PyOrbb’s Python library to perform custom orbital analyses for your projects.

Basic API Usage

_images/basic_usage.png

Get a quick overview of the basic functionalities of the PyOrbb Python API.

basic_usage.html

Full API

_images/api.png

The full Python API of PyOrbb can be found here.

api/pyorbb.html

Examples

_images/examples.png

Examples showcasing the usage of the PyOrbb Python API.

examples/index.html

Command-line Tools

_images/command_line.png

An overview of the main command-line tools provided by PyOrbb.