Efficient enumeration of monocyclic chemical graphs with given path frequencies.

ABSTRACT:

Background

The enumeration of chemical graphs (molecular graphs) satisfying given constraints is one of the fundamental problems in chemoinformatics and bioinformatics because it leads to a variety of useful applications including structure determination and development of novel chemical compounds.

Results

We consider the problem of enumerating chemical graphs with monocyclic structure (a graph structure that contains exactly one cycle) from a given set of feature vectors, where a feature vector represents the frequency of the prescribed paths in a chemical compound to be constructed and the set is specified by a pair of upper and lower feature vectors. To enumerate all tree-like (acyclic) chemical graphs from a given set of feature vectors, Shimizu et al. and Suzuki et al.

SUBMITTER: Suzuki M 

PROVIDER: S-EPMC4049473 | biostudies-literature | 2014

REPOSITORIES: biostudies-literature