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A chemical file format is a type of data file which is used specifically for depicting molecular data. One of the most widely used is the chemical table file format, which is similar to Structure Data Format files. They are text files that represent multiple chemical structure records and associated data fields.
SDF is one of a family of chemical-data file formats developed by MDL; it is intended especially for structural information. "SDF" stands for structure-data format, and SDF files actually wrap the molfile (MDL Molfile) format. Multiple records are delimited by lines consisting of four dollar signs ($$$$). A key feature of this format is its ...
Pages in category "Chemical file formats" ... CCP4 (file format) CDX Format; CDXML; Chemical Markup Language; Chemical table file; Crystallographic Information File; H.
The primary file format for CSD structure deposition, adopted around 1991, is the "Crystallographic Information file" format, CIF. [16] The deposited CSD files can be downloaded in the CIF format. The validated and curated CSD files can be exported in a wide range of formats, including CIF, MOL, Mol2, PDB, SHELX and XMol, using tools in the CSD ...
Cheminformatics (also known as chemoinformatics) refers to the use of physical chemistry theory with computer and information science techniques—so called "in silico" techniques—in application to a range of descriptive and prescriptive problems in the field of chemistry, including in its applications to biology and related molecular fields.
All analytical procedures should be validated. Identification tests are conducted to ensure the identity of an analyte in a sample through comparison of the sample to a reference standard through methods such as spectrum, chromatographic behavior, and chemical reactivity. [5] Impurity testing can either be a quantitative test or a limit test.
Chemical Markup Language (ChemML or CML) is an approach to managing molecular information using tools such as XML and Java. [1] It was the first domain specific implementation based strictly on XML , first based on a DTD [ 2 ] and later on an XML Schema , [ 3 ] the most robust and widely used system for precise information management in many areas.
chemical file format 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 .