Skip to main content

Advertisement

TableĀ 1 Comparison of frequency (in %) of FGs identified by checkmol [6] and by the presented algorithm

From: An algorithm to identify functional groups in organic molecules

Functional group Checkmol This study Functional group Checkmol This study
Secondary amidea 33.34 33.21 Lactam 6.16 4.65
Alkyl aryl ether 28.27 28.93 Urea 5.94 4.49
Aryl chloride 18.13 18.17 Sec. aliphatic/aromatic amine 5.90 6.08
Tert. aliphatic amine 17.89 17.90 Sec. aliphatic amine 5.72 5.77
Tertiary amidea 15.99 14.75 Prim. aromatic amine 5.50 5.52
Aryl fluoride 12.37 12.38 Carbonitrile 4.84 4.18
Oxoarene 11.61 13.64 Hydrazine derivative 4.45 4.32
Alcohol 11.64 10.23 Sec. aromatic amine 4.34 4.41
Sulfonamide 11.28 9.81 Prim. aliphatic amine 4.14 4.18
Tert. aliphatic/aromatic amine 10.90 10.96 Aryl bromide 4.02 4.03
Carboxylic acid 9.93 9.39 Primary amide 3.48 3.36
Phenol/hydroxyarene 9.52 9.58 Nitro compound 3.40 3.36
Dialkyl ether 8.65 9.42 Urethane 3.33 3.03
Alkene 8.63 4.46 Sulfone 2.98 2.89
Carboxlic acid ester 8.47 7.45 Diaryl ether 2.87 2.81
Ketone 7.82 5.31 Acetal 2.26 2.17
Thioether 7.51 7.52 Guanidine 2.21 1.59
  1. aIncluding lactames