Randomly Sampling Molecules

We give a 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 a polynomial-time algorithm for the following related problem: Given a molecular formula, select, uniformly at random, a structural isomer having the given formula. Keywords Polya theory, random graphs, structural isomers.

• Type: Conference
• Year: 1997
• Where: SODA
• Authors: Leslie Ann Goldberg, Mark Jerrum
• Keywords: Algorithms, Degree Sequence, Polynomial-time Algorithm, SODA 1997, Structural Isomers