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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 ...
Benson group increment theory. Benson group-increment theory (BGIT), group-increment theory, or Benson group additivity uses the experimentally calculated heat of formation for individual groups of atoms to calculate the entire heat of formation for a molecule under investigation. This can be a quick and convenient way to determine theoretical ...
In probability theory, the coupon collector's problem refers to mathematical analysis of "collect all coupons and win" contests. It asks the following question: if each box of a given product (e.g., breakfast cereals) contains a coupon, and there are n different types of coupons, what is the probability that more than t boxes need to be bought ...
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 ...
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 ...
In equilibrium, the reaction quotient is constant over time and is equal to the equilibrium constant. A general chemical reaction in which α moles of a reactant A and β moles of a reactant B react to give ρ moles of a product R and σ moles of a product S can be written as. The reaction is written as an equilibrium even though, in many cases ...
5%. 4%. 3%. 2%. 1%. The interest on corporate bonds and government bonds is usually payable twice yearly. The amount of interest paid every six months is the disclosed interest rate divided by two and multiplied by the principal. The yearly compounded rate is higher than the disclosed rate.
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.