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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).
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.
A notable 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.
The generator is purely mathematical and does not involve the interpretation of any spectral data. Spectral data are used for structure scoring and substructure information. Based on the molecular formula, the generator forms bonds between pairs of atoms, and all the extensions are checked against the given constraints.
Polyvinyl alcohol (PVOH, PVA, or PVAl) is a water-soluble synthetic polymer.It has the idealized formula [CH 2 CH(OH)] n.It is used in papermaking, textile warp sizing, as a thickener and emulsion stabilizer in polyvinyl acetate (PVAc) adhesive formulations, in a variety of coatings, and 3D printing.
SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.