Index

algorithm/kekule.graph.js

algorithm/kekule.structures.aromatics.js

algorithm/kekule.structures.canonicalizers.js

Canonicalizers for chemical structures, especially for ctab based ones. The general process of canonicalization includes three phrases: 1. An indexer object is called and assign index to each node in structure. 2. An node sorter object is called and sort nodes according to canonicalization index in previous step. 3. An connector sorter object is called to sort connectors according to sorted nodes. Different canonicalization method may requires different indexer or node sorter. Connector sorter usually do not need to vary.
Author:
  • Partridge Jiang
Source:

algorithm/kekule.structures.helpers.js

algorithm/kekule.structures.ringSearches.js

algorithm/kekule.structures.searches.js

algorithm/kekule.structures.standardizers.js

algorithm/kekule.structures.stereos.js