Algorithm for advanced canonical coding of planar chemical structures that considers stereochemical and symmetric information

Journal of Chemical Information and Modeling

Volumn 47, Issue 5, 2007, Pages 1734-1746

  Koichi, Shungo ^a   Iwata, Satoru ^b   Uno, Takeaki ^c   Koshino, Hiroyuki ^d   Satoh, Hiroko ^c  

^a UNIVERSITY OF TOKYO   (Japan)

^b KYOTO UNIVERSITY   (Japan)

^c NATIONAL INSTITUTE OF INFORMATICS   (Japan)

^d INST OF PHYS AND CHEMICAL RESEARCH   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL SHIFT; ENCODING (SYMBOLS); STEREOCHEMISTRY; STRUCTURE (COMPOSITION);

STRUCTURAL CODING; SYMMETRIC INFORMATION; SYMMETRIC MOIETIES;

ALGORITHMS;

FULLERENE DERIVATIVE;

ALGORITHM; ARTICLE; ARTIFICIAL INTELLIGENCE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; CONFORMATION; MICROCOMPUTER; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; STEREOISOMERISM; STRUCTURE ACTIVITY RELATION;

ALGORITHMS; ARTIFICIAL INTELLIGENCE; COMPUTER SIMULATION; FULLERENES; MAGNETIC RESONANCE SPECTROSCOPY; MICROCOMPUTERS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; SOFTWARE; STEREOISOMERISM; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 35248878598     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci600238j     Document Type: Article

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