Introduction
============

``tqchem`` is a python package developed by Terra Quantum AG for molecular modelling and simulation.
More specifically, it provides algorithms to find conformers of molecules, perform docking simulations,
predict spectra, and provides interfaces to various other packages.

The non-commercial version of ``tqchem`` comes with limited functionality.


Installation
============

You can install tqchem from conda via

.. code-block:: shell

    conda install tqchem -c conda-forge -c https://repo.prefix.dev/terraquantumag


You need a license key to perform simulations with tqchem.
A **free academic license** is offered for non-commercial academic and can be obtained after submitting the application form available on `Terra Quantum's website <https://terraquantum.swiss/tqchem/enabling-technology>`_.

Usage
=====

``tqchem`` can be used as an SDK from python via its application programming interface (API) or via its command line interface (CLI).
Usage examples for the API can be found in the `Examples <examples.html>`_ section.
The CLI is described in detail in the `Command Line Interface <cli.html>`_ section.

.. toctree::
   :maxdepth: 1
   :hidden:

   examples
   cli