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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.
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.
A molecule editor is a computer program for creating and modifying representations of chemical structures.. Molecule editors can manipulate chemical structure representations in either a simulated two-dimensional space or three-dimensional space, via 2D computer graphics or 3D computer graphics, respectively.
Orac download page: NAMD + VMD: Yes Yes Yes Yes No Yes I Yes Yes Fast, parallel MD, CUDA Proprietary, free academic use, source code Beckman Institute: NWChem: No No Yes Yes No No Yes No No High-performance computational chemistry software, includes quantum mechanics, molecular dynamics and combined QM-MM methods
Open Babel is a free chemical informatics software designed to facilitate the conversion of Chemical file formats and manage molecular data. [3] It serves as a chemical expert system, widely used in fields such as cheminformatics, molecular modelling, and computational chemistry.
ACD/ChemSketch allows for both basic structure drawing and importation of 3D and 2D .MDL files from other molecular modelling programs. ChemSketch has been favorably compared to other molecular modelling software, especially ChemDraw, based on its ability to display a wide range of structural components and the ease of creating complex structures quickly.
Graphics, model building, molecular mechanics, quantum chemistry. Avizo: EM MM MRI Optical SMI XRD: Proprietary [5] Windows, Linux, Mac [6] [self-published source?] Avizo is derived from Amira and focusing on materials science. Avogadro: MM XRD MD: Free open-source, GPL C++, Qt, extensible via Python modules BALL: Molecular dynamics MM NMR ...
The Molecular Operating Environment was developed by the Chemical Computing Group under the supervision of President/CEO Paul Labute. [3] Founded in 1994 [4] and based in Montreal, Quebec, Canada, this private company is dedicated to developing computation software that will challenge, revolutionize, and aid in the scientific methodology.
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