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Extended connectivity algorithm

Morgan s Extended Connectivity Algorithm (. Extended Connectivity Algorithm,... [Pg.34]

Hierarchically Ordered extended Connectivities algorithms (. HOC algorithms)... [Pg.36]

HOC algorithms hierarchically ordered extended connectivities algorithms - canonical numbering... [Pg.214]

Morgan s extended connectivity algorithm (= extended connectivity algorithm, EC A)... [Pg.77]

Modifications of the Extended Connectivity Algorithm 10 Organic Reactions Coding... [Pg.167]

The Morgan Algorithm classifies all the congeneric atoms of a compound and selects invariant-labeled atoms (see Section 2.5.3.1). The classification uses the concept of considering the number of neighbors of an atom (connectivity), and does so in an iterative manner (extended connectivity, EC). On the basis of certain rules. [Pg.59]

However, it should not be concealed that in some cases the Morgan Algorithm has problems. In some structures the numbering show oscillatoiy behavior (for an example, sec Figure 2-44). Moreover, although equivalent atoms obtain the same extended connectivity value, it cannot always be concluded that atoms with the same extended connectivity value are equivalent. [Pg.60]

Moreover, two HOC rank descriptors based on the extended connectivity of graph vertices and the vertex rank obtained by HOC algorithms were proposed [Mekenyan etal, 1984b] ... [Pg.36]

Balaban, A.T, Mekenyan, O. and Bonchev, D. (1985a). Unique Description of Chemical Structures Based on Hierarchically Ordered Extended Connectivities (HOC Procedures). I. Algorithms for Finding Graph Orbits and Canonical Numbering of Atoms. J.Comput.Chem., 6, 538-551. [Pg.530]

Mekenyan, O., Bonchev, D. and Balaban, A.T. (1985) Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). II. Mathematical proofs for the HOC algorithm./. Comput. Chem., 6, 552-561. [Pg.1119]

A key factor in chemical data analysis is the choice of chemical descriptors. Recent analyses have shown that extended connectivity fingerprint (ECFP) descriptors-an implementation of circular substructural fingerprints native to Pipeline Pilot software (SciTegic, Accelrys, Inc.) based on the Morgan algorithm (2)-are superior for many tasks. Consequendy, they tend to be employed in our analyses herein. [Pg.208]

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See also in sourсe #XX -- [ Pg.173 ]



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