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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.
Chemical structures and reaction schemes should conform to the following: Images should be drawn with a molecule editor, never freehand; ACS settings should be used for both structures and reaction schemes. These settings are normally available as templates in chemical drawing programs. Use sans-serif fonts like Arial.
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 ]
Chemical structure to name conversion; Chemical name to structure conversion; NMR spectrum simulation (1 H and 13 C); Mass spectrum simulation; Structure cleanup; Draw ligand Structure; An extensive collection of templates, including style templates for most major chemical journals.
A chemical database is a database specifically designed to store chemical information. This information is about chemical and crystal structures , spectra, reactions and syntheses, and thermophysical data.
This file contains additional information, probably added from the digital camera or scanner used to create or digitize it. If the file has been modified from its original state, some details may not fully reflect the modified file.