Indexing molecules with chemical graph identifiers.
Elisabet Gregori-PuigjanéRut Garriga-SustJordi MestresPublished in: J. Comput. Chem. (2011)
Keyphrases
- indexing scheme
- chemical compounds
- indexing techniques
- graph structure
- graph representation
- graph data
- graph databases
- chemical reactions
- graph kernels
- structured data
- graph model
- random walk
- information retrieval
- directed graph
- structural features
- graph theory
- source code
- query graph
- web pages
- subgraph isomorphism
- graph search
- image segmentation
- drug discovery
- random graphs
- connected components
- database
- weighted graph
- graph matching