The tqchem library provides sophisticated tools for the manipulation and optimization of molecular systems using internal BAT coordinates. With this tool, managing conformer optimization and molecular structure data conversion is made efficient and straightforward.
Utilize the following functionalities after installation:
- TTconf: High accuracy conformer optimization.
- Generate: Quickly convert SMILES strings to .xyz files and rapidly generate conformers using RDKit.
No more need to manually manage molecular setups—let tqchem handle it. From CLI or any preferred environment:
- Optimize molecular structures.
- Convert molecular data formats.
- Manage and visualize molecular data efficiently.
To run tqchem, ensure your system meets the following requirements:
- Modern operating system (macOS 12.0+, Windows 10+, or Linux)
- Python 3.9 or above
- Conda for environment management
To quickly set up your environment and start using tqchem, follow these steps:
conda create -n my_env_name python=3.9 # create the environment
conda activate my_env_name # activate your environment
conda install tqchem -c conda-forge -c https://repo.prefix.dev/terraquantumag # install tqchem
tqchem ttconf -h # for ttconf help and optionsTo install tqchem using conda, the following command will set up all necessary dependencies:
conda install tqchem -c conda-forge -c https://repo.prefix.dev/terraquantumagAfter setting up tqchem, running computations is straightforward. For example, to run a conformer optimization with a SMILES string:
tqchem ttconf COCCNCFor comprehensive documentation and further resources, visit our Documentation.