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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.
Free open source: ms-2.de: OpenMM: No No Yes Yes Yes Yes No Yes Yes High Performance MD, highly flexible, Python scriptable Free open source MIT: OpenMM: Orac: No No Yes Yes No Yes No Yes No Molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomic level Free open source: Orac download page ...
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.
In theoretical chemistry, chemists, physicists, and mathematicians develop algorithms and computer programs to predict atomic and molecular properties and reaction paths for chemical reactions. Computational chemists, in contrast, may simply apply existing computer programs and methodologies to specific chemical questions. [6]
Cantera is an open-source chemical kinetics software used for solving chemically reacting laminar flows. It has been used as a third-party library in external reacting flow simulation codes, such as FUEGO and CADS, using Fortran, C++, etc. to evaluate properties and chemical source terms that appear in the application's governing equations.
Plugin architecture for developers, including rendering, interactive tools, commands, and Python scripts. OpenBabel import of files, input generation for multiple computational chemistry packages, X-ray crystallography, and biomolecules.
An AI death calculator can now tell you when you’ll die — and it’s eerily accurate. The tool, called Life2vec, can predict life expectancy based on its study of data from 6 million Danish ...
The computational cost of exact versions of the algorithm is determined by the coupling class of the reaction network. In weakly coupled networks, the number of reactions that is influenced by any other reaction is bounded by a small constant. In strongly coupled networks, a single reaction firing can in principle affect all other reactions.