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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.
Chemical table file (CT file) is a family of text-based chemical file formats that describe molecules and chemical reactions. One format, for example, lists each atom in a molecule, the x-y-z coordinates of that atom, and the bonds among the atoms.
Pages in category "Chemical file formats" ... CCP4 (file format) CDX Format; CDXML; Chemical Markup Language; Chemical table file; Crystallographic Information File; H.
Chemistry education (or chemical education) is the study of teaching and learning chemistry. It is one subset of STEM education or discipline-based education research (DBER). [ 1 ] Topics in chemistry education include understanding how students learn chemistry and determining the most efficient methods to teach chemistry.
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 .
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.
A primary application of cheminformatics is the storage, indexing, and search of information relating to chemical compounds. [13] The efficient search of such stored information includes topics that are dealt with in computer science, such as data mining, information retrieval, information extraction, and machine learning.
MDL introduced specifications for chemical file formats, including the molfile (.mol), and structure/data file (.sdf) which were subsequently placed in the public domain and have become standards for representing structures in 2-D drawings and for transferring such information with associated data, for example identifiers, chemical names and substance properties.