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Table 1 Comparing RegioSQM implementations

From: RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions

Methodology Corr/Semi/Fail Median CPU time (s)\(^{\text{a}}\) Mean CPU time (s)\(^{\text{a}}\) Total CPU time (h)\(^{\text{a,b}}\)
RegioSQM18 488/30/17 42 127 10
GFN1-xTB/methanol 486/27/22 60 230 17
FF Optimization 485/29/21 33 110 8
Tautomers (canonical RDKit) 477/28/30 33 110 8
Tautomers (lowest energy) 483/27/25 39 163 12
Tautomers (15 kcal/mol) 496/21/18 49 223 17
  1. The last entry corresponds to RegioSQM20. For the generation of the conformers, a random seed of 90 was used. Furthermore, the RegioSQM18 and GFN1-xTB/methanol entries uses ETversion=1 and otherwise ETversion=2. Corr/Semi/Fail is defined in Fig. 4
  2. \(^{\text{a}}\)4 cores/molecule (Intel(R) Xeon(R) CPU X5550 @ 2.67GHz). \(^{\text{b}}\)Two molecules running in parallel