High-speed manipulation of information representations. i. normalization and mobile canonicalization

High-Speed Management of the National Compound Registry

“…The problem of internal rings will be discussed in part III of the series "High-Speed Manipulation of Information Representations". 34 For illustrative purposes suppose that a TQL Item is not partitionedthat is m (in M) ) 1 and r m (in J) ) the rank of the TQL Item. This means that the new chain tracing algorithm will be invoked only once.…”

“…The Information Representation (IR) kind of Transparent Query Language Item, TQLI, is ideal for representing and manipulating chemical formulas or any other static or pictorial data. 1,2,32 The three different kinds of formulas (with no rings, with single rings, and with multiple rings) are considered in turn in the following three subsections. A ring has a minimum of three entitiessi.e., atoms or moieties.…”

“…However, the description of the complex algorithm that is used is deferred to a future paper. 34 r-Naphthol (C 10 H 7 OH):…”

“…(c) Each TQL Item in TQLWORK is converted to its normal form(s), as defined in section III of ref and especially subsection II.2.2 of ref , with the improved Chain Tracing Algorithm that is described in section III. The role of the Mobile Canonical Algorithm 32 has been changed.…”

“…In particular, any IR form of a TQL Item can be transformed to an unique (normal) form or to another of its many different mathematically equivalent forms. They can be used to represent static or dynamic three-dimensional objects and graphs, like chemical formulas. − The IR form of TQL Item should not be confused with the many different kinds of linear notations, − atom connectivity matrix, − graphical, − and topological representations 20-27 that have been developed for entering retrieval systems or executing searches with formula or fragments of chemical compoundsTQL differs from all other kinds of representations because it alone has operations that are not found in matrix algebra. For example, the Dugundji-Ugi topological model for Organic Chemistry uses matrix algebra to describe molecules. − …”