Abstract

The Gainesville Core Ontology Ontology aims at complete description of typical Computational Chemistry experiment.

Gainesville Core describes:

- Molecular Publications
- Molecular Systems
- Molecular Calculations

Molecular Systems contain Molecules
The Molecules may have Residues (for biopolymers and polymers)
Molecular Calculations contain Initial Data and Results
The Initial Data may have Methods, Basis Sets, Functionals, etc.
The Results may have Energies, Wave Functions and Spectra, etc.