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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.
ChemMantis, [14] the Chemistry Markup And Nomenclature Transformation Integrated System uses algorithms to identify and extract chemical names from documents and web pages and converts the chemical names to chemical structures using name-to-structure conversion algorithms and dictionary look-ups in the ChemSpider database. The result is an ...
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.
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 ...
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.
Substructure search is used to retrieve from a database of chemicals those which contain the pattern of atoms and bonds specified by a user. It is implemented using a specialist type of query language and in real-world applications the search may be further constrained using logical operators on additional data held in the database.