Quantum Chemistry Informatics (qcinf)

Cheminformatics algorithms and structure utilities using standardized qcio data structures.

The QC Suite of Programs

qcinf works in harmony with a suite of other quantum chemistry tools for fast, structured, and interoperable quantum chemistry.

• qcconst - Physical constants, conversion factors, and a periodic table with clear source information for every value.
• qcio - Elegant and intuitive data structures for quantum chemistry, featuring seamless Jupyter Notebook visualizations. Documentation
• qcinf - Cheminformatics algorithms and structure utilities using standardized qcio data structures.
• qccodec - A package for translating between standardized qcio data structures and native QC program inputs and outputs.
• qcop - A package for operating quantum chemistry programs using standardized qcio data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.
• BigChem - A distributed application for running quantum chemistry calculations at scale across clusters of computers or the cloud. Bring multi-node scaling to your favorite quantum chemistry program.
• ChemCloud - A web application and associated Python client for exposing a BigChem cluster securely over the internet.

Installation

python -m pip install qcinf

To install with numba-accelerated kernels:

python -m pip install 'qcinf[fast]'

Additional backends can be added for certain features, including rdkit, openbabel, or install the whole suite with all:

python -m pip install 'qcinf[rdkit,openbabel]'

Or

python -m pip install 'qcinf[all]'

Development

Install the package with all optional dependencies:

uv sync --all-extras

Run tests to ensure your setup is working correctly:

bash scripts/tests.sh

Support

If you have any issues with qcinf or would like to request a feature, please open an issue.