Universal structure conversion method for organic molecules: From atomic connectivity to three-dimensional geometry

Bulletin of the Korean Chemical Society

Volumn 36, Issue 7, 2015, Pages 1769-1777

  Kim, Yeonjoon ^a   Kim, Woo Youn ^a  

^a Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

Author keywords

Adjacency matrix; Bond order assignment; Graph theory; SMILES

Indexed keywords

ATOMS; CALCULATIONS; GEOMETRY; ISOMERS; MOLECULES;

AB INITIO CALCULATIONS; ADJACENCY MATRICES; BOND ORDERING; EMPIRICAL PARAMETERS; SMILES; THREE DIMENSIONAL GEOMETRY; THREE-DIMENSIONAL (3D) GEOMETRY; UNIVERSAL STRUCTURES;

GRAPH THEORY;

EID: 84936741331     PISSN: 02532964     EISSN: 12295949     Source Type: Journal    
DOI: 10.1002/bkcs.10334     Document Type: Article

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