Modular Chemical Descriptor Language (MCDL): Composition, Connectivity, and Supplementary Modules

The Modular Chemical Descriptor Language (MCDL) was developed to address the need for linear representation of structural and other chemical information for chemical databases, E-journals, and the Internet. The current paper describes in detail two major modules of the language: the composition and connectivity modules, which provide a representation of chemical structure. These modules are created using simple hierarchical principles based on ASCII codes and are unique except for stereoisomers and a few special cases (e.g., valence isomers, knot-type compounds). The MCDL also provides for additional information (such as atom coordinates, bond orders, spectra, and physical-chemical characteristics) to be included as a set of supplementary modules.

[1]  R. Webster Homer,et al.  SYBYL Line Notation (SLN): A Versatile Language for Chemical Structure Representation , 1997, J. Chem. Inf. Comput. Sci..

[2]  Shinsaku Fujita,et al.  XyM Notation for Electronic Communication of Organic Chemical Structures , 1999, J. Chem. Inf. Comput. Sci..

[3]  Milan Randic,et al.  On Unique Numbering of Atoms and Unique Codes for Molecular Graphs , 1975, J. Chem. Inf. Comput. Sci..

[4]  W. T. Wipke,et al.  Stereochemically unique naming algorithm , 1974 .

[5]  Lu Xu,et al.  A new scheme for assignment of a canonical connection table , 1994, J. Chem. Inf. Comput. Sci..

[6]  A. Balaban,et al.  Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). I. Algorithms for finding graph orbits and canonical numbering of atoms , 1985 .

[7]  Julian M. Ivanov,et al.  Coding of Chemical Structures Based on a Line Notation , 1994, Comput. Chem..

[8]  Arthur Dalby,et al.  Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited , 1992, J. Chem. Inf. Comput. Sci..

[9]  W. Bremser.  Hose — a novel substructure code , 1978 .

[10]  Krishna K. Agarwal,et al.  A Computer-Oriented Linear Canonical Notational System for the Representation of Organic Structures with Stereochemistry , 1994, J. Chem. Inf. Comput. Sci..

[11]  H. L. Morgan.  The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service. , 1965 .

[12]  Andreas Dietz,et al.  Yet Another Representation of Molecular Structure , 1995, Journal of chemical information and computer sciences.

[13]  David Weininger,et al.  SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules , 1988, J. Chem. Inf. Comput. Sci..

[14]  Johann Gasteiger,et al.  Canonical Numbering and Constitutional Symmetry , 1977, J. Chem. Inf. Comput. Sci..

[15]  Morton E. Munk,et al.  An Approach to the Assignment of Canonical Connection Tables and Topological Symmetry Perception , 1979, J. Chem. Inf. Comput. Sci..

[16]  Igor Strokov.  A Compact code for chemical structure storage and retrieval , 1995, J. Chem. Inf. Comput. Sci..

[17]  William J. Wisewesser.  107 YEARS OF LINE-FORMULA NOTATIONS (1861-1968) , 1968 .

[18]  William C. Herndon,et al.  Canonical numbering, stereochemical descriptors, and unique linear notations for polyhedral clusters , 1983 .

[19]  David Weininger,et al.  SMILES. 2. Algorithm for generation of unique SMILES notation , 1989, J. Chem. Inf. Comput. Sci..