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(see § The Chemical MIME Project) file extension (usually 3 letters). This is widely used, but fragile as common suffixes such as .mol and .dat are used by many systems, including non-chemical ones. self-describing files where the format information is included in the file. Examples are CIF and CML. chemical/MIME type added by a chemically ...
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 ...
In other projects Wikidata item ... Pages in category "Chemical file formats" ... This list may not reflect recent changes. Chemical file format; C. CCP4 (file format ...
The Macromolecular Crystallographic Information File (mmCIF) also known as PDBx/mmCIF is a standard text file format for representing macromolecular structure data, developed by the International Union of Crystallography (IUCr) and the Protein Data Bank [1] It is an extension of the Crystallographic Information File (CIF), specifically for macromolecular data, such as proteins and nucleic ...
Protein sequences can describe larger proteins and chemical language files such as mol files can describe simple peptides. But the complexity of new research biomolecules makes describing large complex molecules difficult with chemical formats, and peptide formats are not sufficiently flexible to describe non-natural amino acids and other ...
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 ...
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 PDB file format was invented in 1972 [2] [3] as a human-readable file that would allow researchers to exchange the atomic coordinates in a given protein through a database system. Its fixed-column width format is limited to 80 or 140 [ 4 ] columns, which was based on the width of the computer punch cards that were previously used to ...