March 31, 2023

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STNext Fragmentation Code Feature Enhancements: FragCode Scripts with Time Range Strategy

The automatic generation of fragmentation code scripts from STNext structure is now extended to generate STN scripts with time range strategies. These sophisticated scripts enhance the retrieval of chemical DWPI records before 1981; the original indexing system with black codes was revised three times (beginning in 1970), and with each revision, the newly introduced codes have a different color:

  • Red codes (1970-)
  • Blue codes (1972-)
  • Green codes (1981-)

FragCode strategies taking these revisions into account provide more comprehensive results for prior art searches. Enhanced scripts with time range strategies replace the simple scripts originally made available in December 2021.

Enhanced Fragmentation Code Scripts

The enhanced script for the specific structure of diazepam illustrates the main features of the time range strategy:

  • Fragmentation codes are organized according to their color into different search lines.
  • Ring index codes are linked to the blue code line (see _line6).
  • The different color code lines are linked with the time range codes M900, M901, and M902 (see _line8).

=> S (M210 OR M211)/M0,M2,M3,M4 \>_line1

=> S (M412(P)D780(P)G100(P)H211(P)H602(P)J521(P)M531)/M0,M2,M3,M4 \>_line2

=> S _line2(P)(M113(P)M511(P)M520(P)M540)/M0,M2,M3,M4 \>_line3

=> S _line3(P)((M273 OR M270)(P)M281(P)M320)/M0,M2,M3,M4 \>_line4

=> S _line4(P)_line1 \>_line5

=> S _line5(P)(01829)/RIN \>_line6

=> S _line6(P)(D014(P)D022(P)G010(P)H641(P)"L941")/M0,M2,M3,M4 \>_line7

=> S (_line2(P)M900/M0) OR (_line3(P)M901/M2,M3,M4) OR (_line6(P)M902/M2,M3,M4) OR _line7 \>_line8

=> S _line8(NOTP)(H1 OR H3 OR H4 OR H5 OR H7 OR H8 OR H9 OR J0 OR J1 OR J2 OR J3 OR J4 OR J9 OR K1 OR K2 OR K3 OR K4 OR K5 OR K6 OR K7 OR K8 OR K9 OR "L1" OR "L2" OR "L3" OR "L4" OR "L5" OR "L6" OR "L7" OR "L8")/M2,M3,M4 \>_line9


Supported Query Structures

A great variety of query structures can be translated into a FragCode script. Valid structure queries do not only include specific structures, but also more generic structures with atom lists and other R-groups. Structures with Derwent nodes are also supported.


Valid Structure Queries

Some attention is required to build valid structure queries in order to create correct fragcode scripts. Not all features offered by the STNext structure editor are supported (e.g., standard STN variables like Ak or Cy could potentially create incorrect codes, a query structure with isolated rings prevents script generation). See FCO Input Format: Supported and Unsupported Components for more information.

Below is an overview of the most important unsupported and ignored features: