Cheminformatics (also known as chemoinformatics or chemioinformatics) is a subfield of computational chemistry, utilizing chemical topology, graph theory and data mining for purposes such as drug discovery and substructure filtering. Use Wolfram|Alpha to explore cheminformatics properties, from graph invariants like Balaban's J-index or the Hosoya index to QSAR descriptors like the hydrogen donor count and longest chain.
Find properties related to chemical substructures.
Find the largest common substructure of two molecules:
Find the longest chemical chain:
Find aromatic atoms:
Find hydrogen bond donors and acceptors:
Topological indices are molecular descriptors computed directly from the chemical graph. Use Wolfram|Alpha to compute these graph invariant properties.