Class: SmilesUtils

Kekule.IO. SmilesUtils

new SmilesUtils()

A helper class for SMILES I/O.
Source:

Methods

(static) createGraphDepthSpanningTreesEx(graph, startingVertex) → {Array}

Create a depth first spanning tree, and record the longest path from startingVertex as the main chain for SMILES.
Parameters:
Name Type Description
graph Kekule.Graph
startingVertex Kekule.GraphVertex
Source:
Returns:
Each item is a hash that contains the follow fields: { vertexes: Array of all found vertexes. edges: Array of all found edges. longestPath: { vertexes, //edges, length: edge count of longest path } } As the graph may be unconnected, so spanning tree result may be more than one.
Type
Array