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Molecular structure generation is a branch of graph generation problems. [1] Molecular structures are graphs with chemical constraints such as valences, bond multiplicity and fragments. These generators are the core of CASE systems. In a generator, the molecular formula is the basic input.
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.
University of Washington and The Baker Labs; structure prediction, protein folding Proprietary, commercial or gratis fold.it download page Archived 2011-04-04 at the Wayback Machine: FoldX: I Yes Yes No No No No No No Energy calculations, protein design Proprietary, commercial or gratis CRG: GROMACS: No No Yes Yes No [2] Yes I Yes [3] Yes High ...
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.
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.
The use of partial-propensity methods is limited to elementary chemical reactions, i.e., reactions with at most two different reactants. Every non-elementary chemical reaction can be equivalently decomposed into a set of elementary ones, at the expense of a linear (in the order of the reaction) increase in network size.
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.