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Details

PB88130034

Publication Date	1987
Personal Author	Anderson, E.; Veith, G. D.; Weininger, D.
Page Count	6
Abstract	A line notation syntax and software interpreter for specifying chemical structures on small and large computers is presented. The Simplified Molecular Identification and Line Entry System, SMILES, contains the advantages of line notations for specifying structures but avoids the complexity of rules found in notations such as WLN. By encoding many chemical 'rules' into the interpreter, SMILES can be used to define molecular topology with five simple conventions.
Keywords	Computer graphics Molecular structure Computer techniques Chemical structures SMILES Line notations
Source Agency	Environmental Protection Agency Office of Research and Development
NTIS Subject Category	99F - Physical & Theoretical Chemistry 62 - Computers, Control & Information Theory
Corporate Authors	Environmental Research Lab.-Duluth, MN.; Computer Sciences Corp., Falls Church, VA.
Supplemental Notes	Prepared in cooperation with Computer Sciences Corp., Falls Church, VA.
Document Type	Technical Report
Title Note	Environmental research brief,
NTIS Issue Number	198806

SMILES (Simplified Molecular Identification and Line Entry System): A Line Notation and Computerized Interpreter for Chemical Structures.

SMILES (Simplified Molecular Identification and Line Entry System): A Line Notation and Computerized Interpreter for Chemical Structures.
PB88130034

Publication Date	1987
Personal Author	Anderson, E.; Veith, G. D.; Weininger, D.
Page Count	6
Abstract	A line notation syntax and software interpreter for specifying chemical structures on small and large computers is presented. The Simplified Molecular Identification and Line Entry System, SMILES, contains the advantages of line notations for specifying structures but avoids the complexity of rules found in notations such as WLN. By encoding many chemical 'rules' into the interpreter, SMILES can be used to define molecular topology with five simple conventions.
Keywords	Computer graphics Molecular structure Computer techniques Chemical structures SMILES Line notations
Source Agency	Environmental Protection Agency Office of Research and Development
NTIS Subject Category	99F - Physical & Theoretical Chemistry 62 - Computers, Control & Information Theory
Corporate Authors	Environmental Research Lab.-Duluth, MN.; Computer Sciences Corp., Falls Church, VA.
Supplemental Notes	Prepared in cooperation with Computer Sciences Corp., Falls Church, VA.
Document Type	Technical Report
Title Note	Environmental research brief,
NTIS Issue Number	198806