Package info.mrupp.isoak1

Iterative similarity optimal assignment kernel, Java implementation

Written by Matthias Rupp 2006-2007.
Copyright (c) 2006-2007, Matthias Rupp, Ewgenij Proschak, Gisbert Schneider.

All rights reserved. See description for license terms.

Please cite

Matthias Rupp, Ewgenij Proschak, Gisbert Schneider: A Kernel Approach to Molecular Similarity Based on Iterative Graph Similarity, Journal of Chemical Information and Molecular Modeling, 47(6): 2280-2286, 2007, DOI http://dx.doi.org/10.1021/ci700274r.

if you use this software.

See:
          Description

Interface Summary
IVertexEdgeKernel Interface for vertex and edge subkernels.
 

Class Summary
Array2Float Two-dimensional array of single precision floating point numbers.
Factorial Precomputed factorial function.
HungarianAlgorithm The Hungarian algorithm (Kuhn-Munkres assignment algorithm).
Isoak1Example Sample program demonstrating the usage of the IsoaKernel1 class.
IsoaKernel1 The iterative similarity optimal assignment kernel.
MolecularGraph Query-only data structure for molecular graphs.
Permutations Permutation related functions.
 

Enum Summary
Element Periodic table of the elements.
HungarianAlgorithm.OptimizationType Optimization type (either minimization or maximization of the assignment value).
MolecularGraph.FileFormat The supported chemical file formats (currently only SDF).
VertexEdgeKernel Available vertex and edge subkernels.
 

Package info.mrupp.isoak1 Description

Iterative similarity optimal assignment kernel, Java implementation

Written by Matthias Rupp 2006-2007.
Copyright (c) 2006-2007, Matthias Rupp, Ewgenij Proschak, Gisbert Schneider.

All rights reserved. See description for license terms.

Please cite

Matthias Rupp, Ewgenij Proschak, Gisbert Schneider: A Kernel Approach to Molecular Similarity Based on Iterative Graph Similarity, Journal of Chemical Information and Molecular Modeling, 47(6): 2280-2286, 2007, DOI http://dx.doi.org/10.1021/ci700274r.

if you use this software.

License Terms

Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met:

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.