Implicitly Defined Substructure Fingerprints for Support Vector Machines
نویسندگان
چکیده
For the calculation of the Tanimoto similarity of two molecules, only the patterns that occur in at least one of them are needed. These can be obtained on-the-fly by a generation method. : The substructure set is generated for each of the molecules, and each of the substructures is checked, if it is also contained in the other set. For the Tanimoto Coefficient it is sufficient to know the cardinality of each of the sets and the cardinality of the intersection. Implicit Substructure Fingerprint Kernels
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تاریخ انتشار 2006