Welcome to tqchem’s documentation!¶
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. You can request non-commercial access via this request form.
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 and references in the API references.
For examples of the CLI see below.
Command Line Interface (CLI)¶
After installation, tqchem can be executed as a standalone application.
To get an overview of all the functionalities, simply type
tqchem --help
To directly get started, you can generate a molecule file with instantly generated conformers using
tqchem generate --smiles 'CCOC' --n_conformers 10
where --n_conformer determines the number of conformers.
The result will be a file called COOC.xyz with heuristic conformers.
To run ttconf on these starting conformers, run
tqchem ttconf "CCOC.xyz" --method gfn2-xtb --n_sweeps 8 --rank 3
See the CLI help message (tqchem ttconf --help) for a list of all command options.
Contents: