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

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.

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 section. The CLI is described in detail in the Command Line Interface section.