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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 ...
Chemical graph generator. 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.
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 ...
Open the PostScript file in Scribus. Note the image size and set the paper size to about 10px larger than the largest dimension. NB:SymyxDraw will usually add a full page rectangle to the drawing - ungroup, select rectangle and delete, then select all and re-group structure. Go to File → Export → Save page as SVG.
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. The chemical bonding within the molecule is also shown, either explicitly or implicitly.
Ternary plot. 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 ...
A Piper diagram is a graphical representation of the chemistry of a water sample or samples. The cations and anions are shown by separate ternary plots. The apexes of the cation plot are calcium, magnesium and sodium plus potassium cations. The apexes of the anion plot are sulfate, chloride and carbonate plus hydrogen carbonate anions.
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 ...