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A chemical graph generator is 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 .
Skeletal structural formula of Vitamin B 12.Many organic molecules are too complicated to be specified by a molecular formula.. The structural formula of a chemical compound is a graphic representation of the molecular structure (determined by structural chemistry methods), showing how the atoms are possibly arranged in the real three-dimensional space.
In chemical graph theory and in mathematical chemistry, a molecular graph or chemical graph is a representation of the structural formula of a chemical compound in terms of graph theory. A chemical graph is a labeled graph whose vertices correspond to the atoms of the compound and edges correspond to chemical bonds .
The skeletal formula of the antidepressant drug escitalopram, featuring skeletal representations of heteroatoms, a triple bond, phenyl groups and stereochemistry. The skeletal formula, line-angle formula, bond-line formula or shorthand formula of an organic compound is a type of molecular structural formula that serves as a shorthand representation of a molecule's bonding and some details of ...
ChemMantis, [14] the Chemistry Markup And Nomenclature Transformation Integrated System uses algorithms to identify and extract chemical names from documents and web pages and converts the chemical names to chemical structures using name-to-structure conversion algorithms and dictionary look-ups in the ChemSpider database. The result is an ...
In condensed structural formulas, many or even all of the covalent bonds may be left out, with subscripts indicating the number of identical groups attached to a particular atom. Another shorthand structural diagram is the skeletal formula (also known as a bond-line formula or carbon skeleton diagram).
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An example is the condensed molecular/chemical formula for ethanol, which is CH 3 −CH 2 −OH or CH 3 CH 2 OH. However, even a condensed chemical formula is necessarily limited in its ability to show complex bonding relationships between atoms, especially atoms that have bonds to four or more different substituents.