AI Article Synopsis
- A new method called RASCAL has been introduced for measuring graph similarity, specifically focusing on chemical structures depicted as graphs.
- The paper discusses heuristic techniques that enhance the RASCAL algorithm by utilizing specific characteristics of chemical graphs.
- Experimental results indicate that these heuristics significantly improve the algorithm's efficiency, particularly when dealing with graphs that have lower similarity.
Article Abstract
Recently a method (RASCAL) for determining graph similarity using a maximum common edge subgraph algorithm has been proposed which has proven to be very efficient when used to calculate the relative similarity of chemical structures represented as graphs. This paper describes heuristics which simplify a RASCAL similarity calculation by taking advantage of certain properties specific to chemical graph representations of molecular structure. These heuristics are shown experimentally to increase the efficiency of the algorithm, especially at more distant values of chemical graph similarity.
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| http://dx.doi.org/10.1021/ci010381f | DOI Listing |
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