The Pitt Quantum Repository is possible thanks to much support, some financial and some technical.
PQR has received financial support from multiple sources, including:
- Camille and Henry Dreyfus Foundation - A major "Special Grant in the Chemical Sciences" to begin the service.
- The Dietrich School of Arts and Sciences - Continuing support from the University of Pittsburgh.
- Department of Chemistry, University of Pittsburgh - Continuing support from the chemistry department, a leader in molecular visualization and chemical education.
Molecules in the PQR are systematically generated, but also come from many open databases, including:
- NIH PubChem - Including all compounds on the CID-MeSH list
- MMFF94 Validation Set
- Protein Databank Ligand Expo
- St. Olaf Cool Molecules
Multiple programs and web services are used in processing and displaying the molecules, including:
- 3Dmol.js - To visualize molecular data
- MOPAC 2012 - For PM7 semiempirical quantum calculations
- Open Babel - For batch processing and cheminformatics
- OpenEye Lexichem TK - For systematic naming
- EZID - To generate Digital Object Identifiers (DOIs)
The backend is largely written in Flask.
Several key modules are used to provide users with extra data on the molecules:
ChemSpiPy - To access the ChemSpider webservice
CIRPy - To access the NIH Chemical Resolver
PubChemPy - To access the NIH PubChem REST service
mwclient - To search Wikipedia for molecules