Scaffold Topologies. 1. Exhaustive Enumeration up to Eight Rings
نویسندگان
چکیده
منابع مشابه
Scaffold Topologies. 1. Exhaustive Enumeration up to Eight Rings
Mapping the chemical space of small organic molecules is approached from a theoretical graph theory viewpoint, in an effort to begin the systematic exploration of molecular topologies. We present an algorithm for exhaustive generation of scaffold topologies with up to eight rings and an efficient comparison method for graphs within this class. This method uses the return index, a topological in...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2008
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci7003412