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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.
Chemical file format; C. CCP4 (file format) CDX Format; CDXML; Chemical Markup Language; Chemical table file; Crystallographic Information File; H. Hierarchical ...
Using a "Dictionary Definition Language" file, itself a STAR File, STAR sub-formats can be defined for particular use cases. One notable STAR-based [1] format is the Crystallographic Information File format. The "STAR FILE" name is a registered trade mark of the International Union of Crystallography. [2]
Chemical literature databases correlate structures or other chemical information to relevant references such as academic papers or patents. This type of database includes STN, Scifinder, and Reaxys. Links to literature are also included in many databases that focus on chemical characterization.
Chemical reactions from the patent literature Chemical reaction SMILES, annotated procedures, characterization data, reference metadata Curated from patent literature "SaguaroChem". 4 July 2024. 2,091,105 SciFinder: Chemical Abstracts Service of American Chemical Society: organic, inorganic chemicals, proteins CASNo paid access only 130,000,000
CDX (ChemDraw Exchange) is a binary file type created by CambridgeSoft Corporation's ChemDraw chemical structure application. CDXML is the XML and preferred version of this format. CDX is the native file format used by ChemDraw to store molecular data, such as atoms, bonds, fragments, arrows and text in a tagged binary format, accurately.
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 ...