Molecules in Silico: A Graph Description of Chemical Reactions.
Adalbert KerberReinhard LaueMarkus MeringerChristoph RückerPublished in: J. Chem. Inf. Model. (2007)
Keyphrases
- chemical reactions
- chemical reaction
- amino acids
- random walk
- structured data
- graph theory
- connected components
- graph structure
- bipartite graph
- graph matching
- computer simulation
- neural network
- directed graph
- graph properties
- stable set
- graph based algorithm
- graph theoretic
- graph representation
- graph databases
- graph mining
- weighted graph
- data sets
- graph kernels
- graph search
- social networks
- data mining
- probabilistic model