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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 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 .
The XYZ file format is a chemical file format. There is no formal standard and several variations exist, but a typical XYZ format specifies the molecule geometry by giving the number of atoms with Cartesian coordinates that will be read on the first line, a comment on the second, and the lines of atomic coordinates in the following lines. [ 1 ]
Pages in category "Chemical file formats" The following 17 pages are in this category, out of 17 total. This list may not reflect recent changes. ...
This is a list of file formats used by computers, ... Chemical table file (CTab).dx, .jdx – Joint Committee on Atomic and Molecular Physical Data (JCAMP)
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.
CDXML is the XML analogue of the binary CDX file type used by CambridgeSoft Corporation's ChemDraw chemical structure application. It is considered to be the preferred format for future development. It is considered to be the preferred format for future development.