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.

Topological Indices

Topological indices are molecular descriptors computed directly from the chemical graph. Use Wolfram|Alpha to compute these graph invariant properties.

Compute a set of topological indices for a molecule:

Compute a particular topological descriptor: