Search results
Results From The WOW.Com Content Network
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. SMILES strings can be imported by most molecule editors ...
The invariance properties of molecular descriptors can be defined as the ability of the algorithm for their calculation to give a descriptor value that is independent of the particular characteristics of the molecular representation, such as atom numbering or labeling, spatial reference frame, molecular conformations, etc. Invariance to molecular numbering or labeling is assumed as a minimal ...
In 1927, D. R. Hartree introduced a procedure, which he called the self-consistent field method, to calculate approximate wave functions and energies for atoms and ions. [4] Hartree sought to do away with empirical parameters and solve the many-body time-independent Schrödinger equation from fundamental physical principles, i.e., ab initio .
Computational chemistry. A dichromium metal complex with electrostatic field surrounding it. Modelled using WebMO. [1] Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [2] It uses methods of theoretical chemistry incorporated into computer programs to calculate the ...
Atom economy. Atom economy (atom efficiency/percentage) is the conversion efficiency of a chemical process in terms of all atoms involved and the desired products produced. The simplest definition was introduced by Barry Trost in 1991 and is equal to the ratio between the mass of desired product to the total mass of reactants, expressed as a percentage.
Standard solution. In analytical chemistry, a standard solution (titrant or titrator) is a solution containing an accurately known concentration. Standard solutions are generally prepared by dissolving a solute of known mass into a solvent to a precise volume, or by diluting a solution of known concentration with more solvent. [1]
Arrow pushing or electron pushing is a technique used to describe the progression of organic chemistry reaction mechanisms. [1] It was first developed by Sir Robert Robinson.In using arrow pushing, "curved arrows" or "curly arrows" are drawn on the structural formulae of reactants in a chemical equation to show the reaction mechanism.
See: E-Z notation Violet leaf aldehyde, systematic name (E,Z)-nona-2,6-dienal, is a compound having one (E)- and one (Z)-configured double bond. The descriptors (E) (from German entgegen, opposite) and (Z) (from German zusammen, together) are used to provide a distinct description of the substitution pattern for alkenes, cumulenes or other double bond systems such as oximes.