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SMILES generation algorithm for ciprofloxacin: break cycles, then write as branches off a main backbone. The Simplified Molecular Input Line Entry System (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings. SMILES strings can be imported by most molecule editors ...
In a chemical graph, the maximum degree of an atom is its valence, and the maximum number of bonds a chemical element can make. For example, carbon's valence is 4. In a chemical graph, an atom is saturated if it reaches its valence. A graph is connected if there is at least one path between each pair of vertices.
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.
Voronoi diagram. In mathematics, a Voronoi diagram is a partition of a plane into regions close to each of a given set of objects. It can be classified also as a tessellation. In the simplest case, these objects are just finitely many points in the plane (called seeds, sites, or generators). For each seed there is a corresponding region, called ...
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 ...
A ternary plot, ternary graph, triangle plot, simplex plot, or Gibbs triangle is a barycentric plot on three variables which sum to a constant. [1] It graphically depicts the ratios of the three variables as positions in an equilateral triangle. It is used in physical chemistry, petrology, mineralogy, metallurgy, and other physical sciences to ...
Methyl groups are implied, but not visualized. 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 ...
Lewis structures – also called Lewis dot formulas, Lewis dot structures, electron dot structures, or Lewis electron dot structures (LEDs) – are diagrams that show the bonding between atoms of a molecule, as well as the lone pairs of electrons that may exist in the molecule. [1][2][3] A Lewis structure can be drawn for any covalently bonded ...