Parallelization of enumerating tree-like chemical compounds by breadth-first search order

Abstract

Enumeration of chemical compounds greatly assists designing and finding new drugs, and determining chemical structures from mass spectrometry. In our previous study, we developed efficient algorithms, BfsSimEnum and BfsMulEnum for enumerating tree-like chemical compounds without and with multiple bonds, respectively. For many instances, our previously… (More)
DOI: 10.1186/1755-8794-8-S2-S15

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