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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 (SDF) files.
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.
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. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules.
An example is boron carbide, whose formula of CB n is a variable non-whole number ratio with n ranging from over 4 to more than 6.5. When the chemical compound of the formula consists of simple molecules, chemical formulae often employ ways to suggest the structure of the
The skeletal formula of the antidepressant drug escitalopram, featuring skeletal representations of heteroatoms, a triple bond, phenyl groups and stereochemistry. The skeletal formula, line-angle formula, bond-line formula or shorthand formula of an organic compound is a type of molecular structural formula that serves as a shorthand representation of a molecule's bonding and some details of ...
A chemical equation is the symbolic representation of a chemical reaction in the form of symbols and chemical formulas.The reactant entities are given on the left-hand side and the product entities are on the right-hand side with a plus sign between the entities in both the reactants and the products, and an arrow that points towards the products to show the direction of the reaction. [1]
The finite group notation used is: Z n: cyclic group of order n, D n: dihedral group isomorphic to the symmetry group of an n–sided regular polygon, S n: symmetric group on n letters, and A n: alternating group on n letters. The character tables then follow for all groups.
It was also the tool used to develop the CAOCI (Commercially Available Organic Chemical Intermediates) database, the datafile from which Accelrys' (successor to MDL) ACD file was developed. WLN is still being extensively used by BARK Information Services. Descriptions of how to encode molecules as WLN have been published in several books. [6 ...