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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 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.
AutoChem is NASA release software [clarification needed] that constitutes an automatic computer code generator and documenter for chemically reactive systems [1] written by David Lary between 1993 and the present. It was designed primarily for modeling atmospheric chemistry, and in particular, for chemical data assimilation.
Simple spectra predictions, including 13 C-NMR, 1 H-NMR (based on additive rules and functional group lookup methods), and IR [3] Simple property estimation, including p K a , octanol-water partition coefficient , and gas-phase enthalpy change.
chemical reactions and kinetics; environmental and safety-related data; There are two main types of models: Simple equations and correlations where parameters are fitted to experimental data. Predictive methods where properties are estimated. The equations and correlations are normally preferred because they describe the property (almost) exactly.
Chemical accuracy is the accuracy required to make realistic chemical predictions and is generally considered to be 1 kcal/mol or 4 kJ/mol. To reach that accuracy in an economic way, it is necessary to use a series of post-Hartree–Fock methods and combine the results. These methods are called quantum chemistry composite methods. [56]
The simplest form of a group-contribution method is the determination of a component property by summing up the group contributions : [] = +.This simple form assumes that the property (normal boiling point in the example) is strictly linearly dependent on the number of groups, and additionally no interaction between groups and molecules are assumed.
This is a list of software used to simulate the material and energy balances of chemical process plants. Applications for this include design studies, engineering studies, design audits, debottlenecking studies, control system check-out, process simulation, dynamic simulation, operator training simulators, pipeline management systems, production management systems, digital twins.