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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. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules.
SMILES arbitrary target specification (SMARTS) is a language for specifying substructural patterns in molecules. The SMARTS line notation is expressive and allows extremely precise and transparent substructural specification and atom typing. SMARTS is related to the SMILES line notation that is used to encode molecular structures and like ...
Molecule editor. 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. Two-dimensional ...
Chemical graph generator. A chemical graph generator is a software package to generate computer representations of chemical structures adhering to certain boundary conditions. The development of such software packages is a research topic of cheminformatics.
Website. cdk .github .io. The Chemistry Development Kit ( CDK) is computer software, a library in the programming language Java, for chemoinformatics and bioinformatics. [4] [5] It is available for Windows, Linux, Unix, and macOS. It is free and open-source software distributed under the GNU Lesser General Public License (LGPL) 2.0.
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 ...
SMILES, computed properties artificially generated "cheML.io". [3] 2,800,000 ChemDB chemical database small molecules "ChemDB". 5,000,000 ChemExper Chemexper Chemical Directory catalogue chemicals CASno Structure SMILES "ChemExper". Chemical Book East West University: commercially available compounds CASno, suppliers, properties "Chemical Book ...
Hyaluronic acid is a polymer of disaccharides, which are composed of D -glucuronic acid and N -acetyl- D -glucosamine, linked via alternating β- (1→4) and β- (1→3) glycosidic bonds. Hyaluronic acid can be 25,000 disaccharide repeats in length.