The Digital Repository
- A Digital staging post between the data generator (HPC) and the Journal
- The data itself being described by metadata packaged as a METS file
- Molecules in particular contain:
- Unique (canonical) identifiers (InChI)
- An XML (CML) serialisation of the basic data object
- Various useful files for generating further properties
- A file describing the precise workflow used
- The whole collection has a "DOI".
- and a data-stamp to help establish priority
Published as DOI: 10.1021/ci7004737