Abstract

AbstractExhaustive enumeration of stereoisomers is one of the most fundamental and important problems in chemoinformatics. In this paper we deal with chemical compounds composed of carbon, hydrogen, oxygen and nitrogen atoms whose graphical structures are tree-like graphs, and consider stereoisomers caused only by asymmetry around carbon atoms. We introduce a mathematical representation for stereoisomers, and propose a dynamic programming algorithm of generating all stereoisomers without duplication. The algorithm first computes the number of stereoisomers of a given tree with n vertices in O(n) time and space. Then the algorithm constructs each stereoisomer by backtracking the process of computing the numbers of stereoisomers in O(n) space and in O(n) time per stereoisomer. The latter result is achieved by a fast bijection algorithm for combinations of distinct integers.KeywordsCarbon AtomDouble BondCanonical FormRecursive FormulaDynamic Programming AlgorithmThese keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.