1. Random Models and Analyses for Chemical Graphs.
- Author
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Kouri, Tina M., Pascua, Daniel, and Mehta, Dinesh P.
- Subjects
- *
MOLECULAR graphs , *PROBABILITY theory , *HYDROCARBON analysis , *CHEMINFORMATICS , *ISOMORPHISM (Mathematics) , *COMPUTER algorithms - Abstract
This paper describes a random model for chemical graphs that captures the notion of valence along with algorithms to generate chemical graphs using this model. An approach for computing the probability that a particular chemical graph is generated under this model is provided. The model is also used to provide theoretical bounds on the accuracy of a class of canonical labeling algorithms for a class of hydrocarbons. [ABSTRACT FROM AUTHOR]
- Published
- 2015
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