qcinf 0.2.0

Cheminformatics algorithms and structure utilities using standardized qcio data structures.

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

Support

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