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Randomly sampling molecules

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Goldberg, Leslie Ann and Jerrum, Mark (1996) Randomly sampling molecules. University of Warwick. Department of Computer Science. (Department of Computer Science research report). (Unpublished)

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Abstract

We give the first polynomial-time algorithm for the following problem: Given a degree sequence in which each degree is bounded from above by a constant, select, uniformly at random, an unlabelled connected multigraph with the given degree sequence. We also give the first polynomial-time algorithm for the following related problem: Given a molecular formula, select, uniformly at random, a structural isomer having the giver formula.

Item Type: Report
Subjects: Q Science > QA Mathematics
Divisions: Faculty of Science > Computer Science
Library of Congress Subject Headings (LCSH): Graph theory, Molecules -- Mathematical models
Series Name: Department of Computer Science research report
Publisher: University of Warwick. Department of Computer Science
Official Date: 17 June 1996
Dates:
DateEvent
17 June 1996Completion
Number: Number 306
Number of Pages: 25
DOI: CS-RR-306
Institution: University of Warwick
Theses Department: Department of Computer Science
Status: Not Peer Reviewed
Publication Status: Unpublished
Publisher Statement: L.A.&nbsp;Goldberg and M.&nbsp;Jerrum, &ldquo;Randomly Sampling Molecules&rdquo;, <i>Proceedings of 8th SODA</i>, pp.&nbsp;183-192 (1997)
Funder: European Strategic Programme of Research and Development in Information Technology (ESPRIT)
Grant number: 21726 (ESPRIT), 20244 (ESPRIT)
Version or Related Resource: Goldberg, L.A. and Jerrum, M. (1997). Randomly sampling molecules. In: 8th Annual ACM/SIAM Symposium on Discrete Algorithms, New Orleans, LA, 05-07 Jan 1997. Published in: Proceedings of the eighth annual ACM-SIAM symposium on Discrete algorithms pp. 183-192. Goldberg, L.A. and Jerrum, M. (1999). Randomly sampling molecules. SIAM Journal on Computing, 29(3). pp. 834-853.
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