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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 .
Dendral has specific knowledge about the mass spectrometry technique, a large amount of information that forms the basis of chemistry and graph theory, and information that might be helpful in finding the solution of a particular chemical structure elucidation problem. [4]
Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.
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.
In chemistry, a reaction mechanism is the step by step sequence of elementary reactions by which overall chemical reaction occurs. [1] A chemical mechanism is a theoretical conjecture that tries to describe in detail what takes place at each stage of an overall chemical reaction. The detailed steps of a reaction are not observable in most cases.
The pnictogens [1] (/ ˈ p n ɪ k t ə dʒ ə n / or / ˈ n ɪ k t ə dʒ ə n /; from Ancient Greek: πνῑ́γω "to choke" and -gen, "generator") are the chemical elements in group 15 of the periodic table. This group is also known as the nitrogen group or nitrogen family.
A space-filling model of n-octane, the straight chain (normal) hydrocarbon composed of 8 carbons and 18 hydrogens, formulae: CH 3 CH 2 (CH 2) 4 CH 2 CH 3 or C 8 H 18.Note, the representative shown is of a single conformational "pose" of a population of molecules, which, because of low Gibbs energy barriers to rotation about its carbon-carbon bonds (giving the carbon "chain" great flexibility ...
In order to study gas phase interstellar chemistry, it is convenient to distinguish two types of interstellar clouds: diffuse clouds, with T=30-100 K, and n=10–1000 cm −3, and dense clouds with T=10-30K and density n= 10 4-10 3 cm −3. Ion chemical routes in both dense and diffuse clouds have been established for some works (Hartquist 1990).
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