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Table 2 Results of the fragmentation with both algorithms on the reference database

From: Flexible heuristic algorithm for automatic molecule fragmentation: application to the UNIFAC group contribution model

Algorithm Sorted patterns? NSMILES Nfragmented (%) NlikeRefDB (%)
Simple Yes 28,678 28,677 (> 99.9%) 28,305 (98.7%)
Simple No 28,678 18,969 (66.1%) 14,493 (50.5%)
Complete Yes 24,336 24,335 (> 99.9%) 22,084 (90.7%)
Complete No 24,336 24,335 (> 99.9%) 18,532 (76.1%)
  1. For the complete algorithm, only the molecules with 20 or less heavy atoms were fragmented