A Branch-and-Bound approach for tautomer enumeration
نویسندگان
چکیده
منابع مشابه
A Branch-and-Bound approach for tautomer enumeration
Knowledge about tautomer forms of a structure is important since, e.g., a property prediction for a molecule can yield to different results which depend on the individual tautomer. Tautomers are isomers that can be transformed to each other through chemical equilibrium reactions. In this paper the first exact Branch-and-Bound (B&B) algorithm to calculate tautomer structures is proposed. The alg...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2010
ISSN: 1758-2946
DOI: 10.1186/1758-2946-2-s1-o8