Reaction coding

SMILES simplest linear code easy to learn fast data exchange formal supports Markush, slcrcochcmistiy, and reaction coding unambiguous not unique (except Unique SMfl FS) some problems with aromaticity perception... 

USEPA, Office of Air and Radiation (1999). Understanding variation in partition coefficient, K, values—Volume 1. The K(1 Model, Methods of Measurements, and Applications of Chemical Reactions Codes. EPA 402-R-99—004A. 

US Environmental Protection Agency (1999a) Understanding Variation inParitition Coefficient, Kd, Values Volume 1 the Kd Model Methods of Measurement and Application of Chemical Reaction Codes. EPA-402-R-99-044A, United States Environmental Protection Agency Office of Air and Radiation, Washington, DC. 

Chemical reaction pathways for input into the isotopic model have been computed using the EQ3/6 reaction pathway modeling codes (6). Distribution of sulfur isotopes between aqueous species and minerals are calculated using a new computer code (EQPS.S). Isotopic fractionation factors (I) are used by the code to determine the distribution among components as described below. Thus, this approach does not make or apply any assumptions about the chemical mechanism by which isotopic exchange or transfer occurs. The descriptive , rather than mechanistic approach, is due in part to the lack of understanding of such mechanisms and inability of chemical reaction codes to handle kinetics of homogeneous solution reactions. 

We design a reaction coding sheet to contain most of the information needed by both reaction retriever and synthesizer programs (Figure 4) Data on reactants, products, intermediates, reagents, conditions, yields work-up procedures mechanism, and... 

However, the reaction coding involved a substantial amount of labour and we had now to ascertain the value of this, and hence, the cost-effectiveness of the approach. 

For practical apphcations in chemistry, however, the presence, formation or disappearance of cycles is of primary importance, and it would be tedious, to say the least, if one had to go through the whole process of cycle analysis so often. In a practical implementation this would be completely unacceptable. It is therefore desirable to have the ring information immediately available to a computer program, and, if possible, also to present it in an easily perceivable form to a human reader. It is therefore justifiable to devote a separate item in the structure code, and also in the reaction code, to ring information ... 

Note that this has been done from a very early period in the development of rational reaction codes, see... 

X, an array of mole fractions of components in the melt. N values required in the order corresponding to the reaction codes. Format F6.4. 

Modifications of the Extended Connectivity Algorithm 10 Organic Reactions Coding... 

---