Systematic Benchmark of Substructure Search in Molecular Graphs—from Ullmann to VF2.

Ehrlich, H., & Rarey, M. (2012). Systematic Benchmark of Substructure Search in Molecular Graphs—from Ullmann to VF2. Journal of Cheminformatics, 1758-2946.

Type

Journal article

Intellectual base

Primary research

Year

2012

DOI

10.1186/1758-2946-4-13

Link

https://doi.org/10.1186/1758-2946-4-13

Cited by

1 citation across 1 artifact.

Domain-specific

• Substructure Search
  • … alone. Ehrlich and Rarey's benchmark likewise shows that exact molecular substructure matching depends on query formulation, query and target size, algorithm choice, and parallelism; their 1,235 SMARTS benchmark found VF2 faster than Ullmann across the tested scenarios while both solved most individual cases quickly.

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