#### Write4U

**Valued Senior Member**

**Mathematical chemistry**

In 2005 the International Academy of Mathematical Chemistry (IAMC) was founded in Dubrovnik (Croatia) by Milan Randić. The Academy has 82 members (2009) from all over the world, including six scientists awarded with a Nobel Prize.

The basic models for mathematical chemistry are molecular graph and topological index.

*Molecular structure of caffeine.*

https://en.wikipedia.org/wiki/Molecular_graph

**Chemical graph generator**

Achemical graph generatoris a software package to generate computer representations of chemical structures adhering to certain boundary conditions. The development of such software packages is a research topic of cheminformatics.

Chemical graph generators are used in areas such as virtual library generation in drug design, in molecular design with specified properties, called inverse QSAR/QSPR, as well as in organic synthesis design, retrosynthesis or in systems for computer-assisted structure elucidation (CASE). CASE systems again have regained interest for the structure elucidation of unknowns in computational metabolomics, a current area of computational biology.

*Overlapping substructures of caffeine.*

Two substructures of a caffeine molecule are given,

Two substructures of a caffeine molecule are given,

**(A)**and**(B)**. The overlap of these substructures is highlighted in green in the caffeine structure**(C)**.https://en.wikipedia.org/wiki/Chemical_graph_generator

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