Repositories in Profile – SupraBank

For chemists, it is crucial to know the advantages of different data repositories in order to find the best fit for their research data requirements. Here, we provide a brief overview of SupraBank as part of our series “repositories in profile”.


Figure 1: Screenshot SupraBank.

Basic information


❏      Creation date: 2019

❏      Country: DE

❏      Domain: Organic Chemistry

❏      Usage: Open Access (data view), registration required (data contribution)

❏      Target group: Chemists, biologists

❏      User documentation: – 

❏      Number of datasets: 4000, 3700 are curated

❏      Recommended by journals/societies: No

❏      Listed in: re3data: r3d100013265, FAIRsharing: bsg-d001818

Functionalities and technical information

❏      Content: Supramolecular interactions

❏      Content origin: From projects

❏      Searchable content: Experiments and related components according to the input 

         fields, molecule interactions, publications

❏      Accepted data types: JSON (DataCite), CDX (for 2D/3D molecule structure), PNG, 

         proprietary formats

❏      Used standards/ontologies: DataCite 4.0, Dublin Core for metadata tags

❏      Curation: Non-judgmental plausibility check

❏      Access rights/license information/embargo: CC licenses (CC0, BY, BY-SA), 

         embargo possible (unlimited)

❏      AAI solution: Internal user administration (anonymous and non-anonymous user, 

         data provider, administrator)

❏      Persistent Identifier system: DOI (Digital Object Identifier)

❏      Authority identifier system: ORCID (Open Researcher and Contributor iD) 

❏      Used Software: Relational database (PostgreSQL), Ruby on Rails

❏      Interfaces: Web interface (CSV, JSON, BibTex, RIS, Endnote)

❏      Further functionalities/tools: Molecules presented as picture, structure editor, 

         simulation modeler tool