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These fragments were then used as building blocks in the structure generator. This structure generator was part of a CASE system, ESESOC. [23] Breadth-first search generation. Molecular structure generation is explained step by step. Starting from a set of atoms, bonds are added between atom pairs until reaching saturated structures.
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.
Read and save structures in various chemistry file formats. Determine if one structure is a substructure of another (substructure matching). Determine if two structures are equal (exact matching). Identification of substructures common to structures in a set (maximal common substructure, MCS). Disassemble molecules, splitting into fragments.
For that, a specific task in science was chosen: help organic chemists in identifying unknown organic molecules, by analyzing their mass spectra and using knowledge of chemistry. [1] It was done at Stanford University by Edward Feigenbaum , Bruce G. Buchanan , [ 2 ] Joshua Lederberg , and Carl Djerassi , along with a team of highly creative ...
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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.