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A chemical graph generator is a software package to generate computer representations of ... generating structures by applying reaction rules to each source compound ...
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.
In terms of a graph-based computational procedure, SMILES is a string obtained by printing the symbol nodes encountered in a depth-first tree traversal of a chemical graph. The chemical graph is first trimmed to remove hydrogen atoms and cycles are broken to turn it into a spanning tree. Where cycles have been broken, numeric suffix labels are ...
Chemical nomenclature, replete as it is with compounds with very complex names, is a repository for some names that may be considered unusual. A browse through the Physical Constants of Organic Compounds in the CRC Handbook of Chemistry and Physics (a fundamental resource) will reveal not just the whimsical work of chemists, but the sometimes peculiar compound names that occur as the ...
For the compound, SnO 2, the tin ion is Sn 4+ (balancing out the 4− charge on the two O 2− anions), and because this is a higher oxidation state than the alternative (Sn 2+), this compound is termed stannic oxide. Some ionic compounds contain polyatomic ions, which are charged entities containing two or more covalently bonded types of atoms ...
Combinatorial chemistry comprises chemical synthetic methods that make it possible to prepare a large number (tens to thousands or even millions) of compounds in a single process. These compound libraries can be made as mixtures, sets of individual compounds or chemical structures generated by computer software. [ 1 ]
The chemical reaction is exothermic and the exterior temperature of the generator will reach 260 °C (500 °F). It will produce oxygen for 12 to 22 minutes. [2] [3] The two-mask generator is approximately 63 mm (2.5 in) in diameter and 223 mm (8.8 in) long. The three-mask generator is approximately 70 mm (2.8 in) in diameter and 250 mm (9.8 in ...
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).