Molecular hash codes

The problem of perception complete structures is related to the problem of their representation, for which the basic requirements are to represent as much as possible the functionality of the structure, to be unique, and to allow the restoration of the structure. Various approaches have been devised to this end. They comprise the use of molecular formulas, molecular weights, trade and/or trivial names, various line notations, registry numbers, constitutional diagrams 2D representations), atom coordinates (2D or 3D representations), topological indices, hash codes, and others (see Chapter 2). 

Ihlenfeldt, W. D., Gasteiger,). Hash codes for the identification and classification of molecular structure elements. ]. Comput. Chem. 1994, 15, 793-813. 

Hash codes for the identification and classification of molecular structure... 

Ihlenfeldt, W.D. and Gasteiger, J. (1994). Hash Codes for the Identification and Classification of Molecular Structure Elements. J.ComputChem., 15,793-813. 

Alternative to hash coding, USMILES (Unique Simplified Molecular Input Line Entry System) codes may be used that even allow restoring the chemical structures [2],... 

Hash Codes for Molecular Structure Description and Identification... 

In the following steps the ACMF linear representation of the molecular structure is obtained on the basis of AC" values by concatenating them and generating a 64-bit hash code which represents the final ACMF description of the chemical structure. 

HASH CODES FOR MOLECULAR STRUCTURE DESCRIPTION AND IDENTIFICATION... 

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