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Exact(22)
Then, it performs a breadth-first search on the entire file structure graph, inserting all pairs (p, l), where p is a structural path and l is a leaf node located on the path p, into the resulting structural multimap.
Molecular graph kernels [3] are a recent development where kernels are defined directly on the molecular structure graph.
One problem of combinatorial fragmenters is how to choose the costs for cleaving edges (bonds) in the molecular structure graph.
Then, the structure graph and a constrained tree can be established automatically for the target symbol, using the knowledge acquisition algorithm.
At approximately n = 0.6, the geometrical change of the non-dimensional flow rate structure graph is in agreement with the reduction in n.
The iterative similarity optimal assignment graph kernel (ISOAK) [2] is defined directly on the annotated structure graph, and was designed specifically for the comparison of small molecules.
Similar(38)
The "Similar Conformers" 3-D neighboring relationship locates similar small molecules of biological interest that may go unnoticed when using traditional 2-D chemical structure graph-based methods, making it complementary to such methodologies.
AM participated in the preparation of the article's structure, graphs, and reference list.
This allows the adaptation of methods from graph theory to structure graphs and their direct use with kernel learning algorithms.
PubChem3D enables similarity of chemical structure 3-D conformers to augment the existing similarity of 2-D chemical structure graphs.
In order to enable the formal analysis, these simplification steps are represented as context sensitive graph transformations acting on the structure graphs of the dynamic process models.
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