Examples for

Cheminformatics

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.
Chemical Substructures

Find properties related to chemical substructures.

Find the largest common substructure of two molecules:

maximum common substructure of atp and caffeine
hydrastine, myricetin MCS
diphenylcyclopropane, truxenone common substructure

Find the longest chemical chain:

longest overall chain in decanoyl peroxide
cysteine, salmon calcitonin longest straight chain
margaric acid carbon backbone

Find aromatic atoms:

what is the aromatic structure of 4-methoxytriphenylamine

Find hydrogen bond donors and acceptors:

how many h-bond acceptors are in furethidine
h-bond donors in dansyllysine
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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:

butane topological indices
graph properties of L-2-aminobutyric acid

Compute a particular topological descriptor:

cyclopentane Schultz index
buckminsterfullerene Balaban index
Hosoya index of cholesterol
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