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Struclus: Scalable structural graph set clustering with representative sampling. In: Proceedings of the 13th International Conference on Advanced Data Mining and Applications (ADMA 2017), Singapore, accepted for publication.","DOI":"10.1007\/978-3-319-69179-4_24"},{"key":"10.1016\/B978-0-12-809633-8.20195-7_bib79","unstructured":"Schietgat, L., 2010. Graph-Based Data Mining for Biological Applications. Schietgat, Leander, 2010. Graph-Based Data Mining for Biological Applications. PhD Thesis, Informatics Section, Department of Computer Science, Faculty of Engineering, Hendrik Blockeel and Maurice Bruynooghe (supervisors). Available at: https:\/\/lirias.kuleuven.be\/handle\/123456789\/267094."},{"key":"10.1016\/B978-0-12-809633-8.20195-7_bib80","unstructured":"Schietgat, L., Ramon, J., Bruynooghe, M., 2007. A polynomial-time metric for outerplanar graphs. In: Frasconi, P., Kersting, K., Koji Tsuda, (Eds.), Mining and Learning with Graphs, MLG 2007 Proceedings Firence, Italy, August 1-3, 2007, pp. 67\u201370."},{"issue":"4","key":"10.1016\/B978-0-12-809633-8.20195-7_bib81","doi-asserted-by":"crossref","first-page":"343","DOI":"10.1007\/s10472-013-9335-0","article-title":"A polynomial-time maximum common subgraph algorithm for outerplanar graphs and its application to chemoinformatics","volume":"69","author":"Schietgat","year":"2013","journal-title":"Annals of Mathematics and Artificial Intelligence"},{"key":"10.1016\/B978-0-12-809633-8.20195-7_bib82","series-title":"Discovery Science, Vol. 5255 of Lecture Notes in Computer Science","first-page":"197","article-title":"An efficiently computable graph-based metric for the classification of small molecules","author":"Schietgat","year":"2008"},{"issue":"5","key":"10.1016\/B978-0-12-809633-8.20195-7_bib83","doi-asserted-by":"crossref","first-page":"915","DOI":"10.1021\/ci980044f","article-title":"A method for visualizing recurrent topological substructures in sets of active molecules","volume":"38","author":"Sheridan","year":"1998","journal-title":"Journal of Chemical Information and Computer Sciences"},{"issue":"13","key":"10.1016\/B978-0-12-809633-8.20195-7_bib84","doi-asserted-by":"crossref","first-page":"4358","DOI":"10.1021\/jm040213p","article-title":"A robust clustering method for chemical structures","volume":"48","author":"Stahl","year":"2005","journal-title":"Journal of Medicinal Chemistry"},{"issue":"1","key":"10.1016\/B978-0-12-809633-8.20195-7_bib85","doi-asserted-by":"crossref","first-page":"91","DOI":"10.1016\/0304-3975(82)90133-5","article-title":"The subgraph isomorphism problem for outerplanar graphs","volume":"17","author":"Syslo","year":"1982","journal-title":"Theoretical Computer Science"},{"issue":"6","key":"10.1016\/B978-0-12-809633-8.20195-7_bib86","doi-asserted-by":"crossref","first-page":"351","DOI":"10.1016\/0898-5529(90)90061-C","article-title":"Machine learning of generic reactions: 3. An efficient algorithm for maximal common substructure determination","volume":"3","author":"Tonnelier","year":"1990","journal-title":"Tetrahedron Computer Methodology"},{"issue":"1","key":"10.1016\/B978-0-12-809633-8.20195-7_bib87","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1145\/321921.321925","article-title":"An algorithm for subgraph isomorphism","volume":"23","author":"Ullmann","year":"1976","journal-title":"Journal of the. 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