Supply of information on chemical reactions. An advanced, topology-based method

High-Speed Management of the National Compound Registry

“…They can be used to represent static or dynamic threedimensional objects and graphs, like chemical formulas. [31][32][33] The IR form of TQL Item should not be confused with the many different kinds of linear notations, [3][4][5][6][7][8][9] atom connectivity matrix, [10][11][12][13][14][15] graphical, [16][17][18][19] and topological representations [20][21][22][23][24][25][26][27] that have been developed for entering retrieval systems or executing searches with formula or fragments of chemical compoundssTQL 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.…”

“…The second reference to code 5 stops when there are no further screens to generate. This application of the Markush codes generates 21 12.12.12.13.10.12.0.0.12/0.0.0.0.0.0.0.0.12/ 0.0.0.0.0.0.0.0.12/0/0.0.0.12/0/0/0/0.0.12/0/0.12/0.12 X) TQLI 6 ≡ (M/J/O.C.H.C. 14 13.12.0.12.0.12.0.0.0.12.0.0.0.0.12/ 0.12.0.12.0.12.0.0.0.12.0.0.0.12/ 0.0.0.0.0.12.0.0.0.12/0/0/0.0.0.12/0/0/0/0/0/0/10 X) TQLI REQ0 ≡ (M SC /J SC /t/h/577577577e D) with MCHOIC ≡ 6/0/3/0/3/0/3; MKERNE ≡ 3/1/3/1 OKDATA ≡ 2/r/s; and MREPET ≡ 3/0/-7/1/1/-7/-1/0/-7/1 IV.2.…”

“…[16][17][18][19][20][21][22][23][24][25][26][27] The early work of Morgan 28 is the basis for many National Compound Registry applications. Unfortunately none of these methods preserves the exact topological description of formulas, which means that exhaustive searches are needed to discover fragments that are not cataloged.…”

“…Solutions for (i) have included the use of Line-Formula or Chemical Notational Systems, − atom connectivity matrixes, − and graphical/topological methods. − The early work of Morgan is the basis for many National Compound Registry applications. Unfortunately none of these methods preserves the exact topological description of formulas, which means that exhaustive searches are needed to discover fragments that are not cataloged.…”