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Systematic benchmark of substructure search in molecular graphs - From Ullmann to VF2

BACKGROUND: Searching for substructures in molecules belongs to the most elementary tasks in cheminformatics and is nowadays part of virtually every cheminformatics software. The underlying algorithms, used over several decades, are designed for the application to general graphs. Applied on molecula...

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Autori principali: Ehrlich, Hans-Christian, Rarey, Matthias
Natura: Artigo
Lingua:Inglês
Pubblicazione: BioMed Central 2012
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC3586954/
https://ncbi.nlm.nih.gov/pubmed/22849361
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1758-2946-4-13
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