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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.
ChemWindow is a chemical structure drawing molecule editor and publishing program now published by John Wiley & Sons as of 2020, [1] originally developed by Bio-Rad Laboratories, Inc. [2] [3] It was first developed by SoftShell International in the 1990s. [4]
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.
SMILES generation algorithm for ciprofloxacin: break cycles, then write as branches off a main backbone. The Simplified Molecular Input Line Entry System (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings.
2D (not yet SVG) and 3D structures of organic, inorganic and organometallic molecules, complexes and ions. 3D crystal structures. Reaction schemes. Montages. Available all the time! I'm in the UK, at GMT+1 (BST). Ed (T C) Mostly organic compounds and reactions: Available most of the time, GMT -4 Boris (T C) Organic compounds, reactions, templates
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.
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ChemDraw is a molecule editor first developed in 1985 by Selena "Sally" Evans, her husband David A. Evans, and Stewart Rubenstein [1] [2] (later by the cheminformatics company CambridgeSoft).