Warmr: a data mining tool for chemical data

@article{King2001WarmrAD,
  title={Warmr: a data mining tool for chemical data},
  author={Ross D. King and Ashwin Srinivasan and Luc Dehaspe},
  journal={Journal of Computer-Aided Molecular Design},
  year={2001},
  volume={15},
  pages={173-181}
}
Data mining techniques are becoming increasingly important in chemistry as databases become too large to examine manually. [...] Key Method Data mining was used to find all frequent substructures in the database, and knowledge of these frequent substructures is shown to add value to the database. One use of the frequent substructures was to convert them into probabilistic prediction rules relating compound description to carcinogenesis. These rules were found to be accurate on test data, and to give some…Expand
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  • I. Fischer, T. Meinl
  • Computer Science
  • 2004 IEEE International Conference on Systems, Man and Cybernetics (IEEE Cat. No.04CH37583)
  • 2004
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An overview on the different methods for graph data mining is given, starting with the greedy searches proposed in the middle of the nineties and taken into account as well as ideas influenced by basket analyses proposed lately. Expand
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A sub-structure-based classification algorithm that decouples the sub-Structure discovery process from the classification model construction and uses frequent subgraph discovery algorithms to find all topological and geometric sub-structures present in the dataset. Expand
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The graph-based data mining system Subdue is described which focuses on the discovery of sub-graphs which are not only frequent but also compress the graph dataset, using a heuristic algorithm. Expand
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