THE MOLECULAR INFORMATION FILE (MIF) - CORE SPECIFICATIONS OF A NEW STANDARD FORMAT FOR CHEMICAL-DATA

The initial core data definitions of a universal data exchange format for chemical information is proposed. The Molecular Information File (MIF) represents a coalescence of two major format developments: the Standard Molecular Data Format (SMD) and the Crystallographic Information File that conforms to the STAR (Self-Defining Text Archive and Retrieval) syntax. Essentially, the MIF is a re-expression of the major SMD concepts using STAR syntax. The core data items, defined here, cover chemical connectivity representations, stereochemistry, and associated data for complete 2D and 3D molecules and for 2D substructural queries.