Table 6.
Observation of Standard and Nonstandard InChI Pass and Fail for Each Rule (PubChem)a
| NonStdInChI | StdInChI | ||||
|---|---|---|---|---|---|
| Rule number | Partial InChI match | Complete InChI match | InChI fail | InChI success rateb (%) | InChI success rateb (%) |
| PT_02_00 | 184,177 | 488,776 | 523,910 | 56.22 | 7.96 |
| PT_03_00 | 51,385 | 767,997 | 11,986,691 | 6.40 | 0.00 |
| PT_04_00 | 1029 | 209,430 | 1,647,601 | 11.33 | 0.00 |
| PT_05_00 | 1078 | 7,636,482 | 12,601 | 99.82 | 99.65 |
| PT_06_00 | 19,888,198 | 29,908,744 | 12,979,805 | 79.32 | 68.50 |
| PT_07_00 | 69,248 | 7,214,629 | 473,749 | 93.88 | 37.56 |
| PT_08_00 | 14,684 | 952,904 | 88,997 | 91.55 | 90.14 |
| PT_09_00 | 3,658,356 | 4,095,444 | 24,507,221 | 24.03 | 11.00 |
| PT_10_00 | 16,184 | 1,270,264 | 435,923 | 74.68 | 22.55 |
| PT_11_00 | 3559 | 204,614 | 328,702 | 38.76 | 33.07 |
| PT_11_01 | 661 | 62,012 | 107,340 | 36.85 | 4.26 |
| PT_11_02 | 766 | 12,005 | 69,209 | 15.57 | 13.96 |
| PT_11_03 | 877 | 6664 | 43,900 | 14.65 | 11.90 |
| PT_11_04 | 768 | 6719 | 9699 | 43.54 | 43.12 |
| PT_12_00 | 44,432 | 2,217,528 | 1,325,881 | 63.04 | 0.00 |
| PT_13_00 | 0 | 0 | 5701 | 0.00 | 0.00 |
| PT_14_00 | 0 | 0 | 88,485 | 0.00 | 0.00 |
| PT_15_00 | 0 | 0 | 88,503 | 0.00 | 0.00 |
| PT_16_00 | 76 | 22,247 | 367,745 | 5.72 | 0.00 |
| PT_17_00 | 1 | 321 | 1837 | 14.91 | 0.14 |
| PT_18_00 | 0 | 23 | 1849 | 1.23 | 1.12 |
| PT_19_00 | 0 | 5 | 1615 | 0.31 | 0.37 |
| PT_20_00 | 0 | 0 | 586 | 0.00 | 0.00 |
| PT_21_00 | 0 | 0 | 26,502 | 0.00 | 0.00 |
| PT_22_00 | 1189 | 224 | 2,992,839 | 0.05 | 0.04 |
| PT_23_00 | 347 | 23,263 | 1,225,994 | 1.89 | 0.00 |
| PT_24_00 | 0 | 0 | 15,746 | 0.00 | 0.00 |
| PT_25_00 | 0 | 0 | 2214 | 0.00 | 0.00 |
| PT_26_00 | 0 | 0 | 4101 | 0.00 | 0.00 |
| PT_27_00 | 0 | 0 | 14,785 | 0.00 | 0.00 |
| PT_27_01 | 0 | 0 | 31 | 0.00 | 0.00 |
| PT_28_00 | 0 | 0 | 305,195 | 0.00 | 0.00 |
| PT_29_00 | 0 | 0 | 195,131 | 0.00 | 0.00 |
| PT_29_01 | 19 | 108 | 24,802 | 0.51 | 0.00 |
| PT_30_00 | 0 | 0 | 9586 | 0.00 | 0.00 |
| PT_31_00 | 0 | 0 | 165 | 0.00 | 0.00 |
| PT_32_00 | 0 | 0 | 61,800 | 0.00 | 0.00 |
| PT_33_00 | 0 | 0 | 105,513 | 0.00 | 0.00 |
| PT_34_00 | 0 | 1 | 717 | 0.14 | 0.00 |
| PT_35_00 | 0 | 0 | 2,882 | 0.00 | 0.00 |
| PT_36_00 | 0 | 0 | 361,348 | 0.00 | 0.00 |
| PT_37_00 | 0 | 0 | 117 | 0.00 | 0.00 |
| PT_38_00 | 0 | 0 | 5 | 0.00 | 0.00 |
| PT_39_00 | 0 | 15 | 7524 | 0.20 | 0.01 |
| PT_40_00c | 0 | 0 | 0 | 0 | 0.00 |
| PT_41_00 | 0 | 0 | 20,966 | 0.00 | 0.00 |
| PT_42_00 | 105 | 6,120 | 431,113 | 1.42 | 0.00 |
| PT_43_00 | 0 | 0 | 3078 | 0.00 | 0.00 |
| PT_44_00 | 0 | 165 | 9434 | 1.72 | 0.00 |
| PT_45_00 | 0 | 0 | 28,726 | 0.00 | 0.00 |
| PT_46_00 | 0 | 0 | 150 | 0.00 | 0.00 |
| PT_47_00 | 0 | 0 | 12,360 | 0.00 | 0.00 |
| PT_48_00 | 1 | 29 | 443 | 6.34 | 0.00 |
| PT_49_00 | 0 | 0 | 447 | 0.00 | 0.00 |
| RC_03_00 | 0 | 0 | 8,300,320 | 0.00 | 0.00 |
| RC_03_03 | 0 | 0 | 632 | 0.00 | 0.00 |
| RC_03_04 | 0 | 0 | 40,862 | 0.00 | 0.00 |
| RC_04_01 | 0 | 0 | 4,028,848 | 0.00 | 0.00 |
| RC_04_02 | 0 | 0 | 3,666,752 | 0.00 | 0.00 |
| RC_04_04 | 0 | 0 | 752 | 0.00 | 0.00 |
| RC_09_00 | 0 | 0 | 274,785 | 0.00 | 0.00 |
| RC_10_00 | 0 | 0 | 203,731 | 0.00 | 0.00 |
| RC_12_00 | 0 | 0 | 31 | 0.00 | 0.00 |
| RC_13_00 | 0 | 0 | 55,989 | 0.00 | 0.00 |
| RC_14_00 | 0 | 2 | 106 | 1.85 | 1.85 |
| RC_15_00 | 0 | 0 | 529 | 0.00 | 0.00 |
| RC_16_00 | 0 | 0 | 3 | 0.00 | 0.00 |
| RC_17_00 | 0 | 0 | 10 | 0.00 | 0.00 |
| RC_18_00 | 0 | 0 | 83 | 0.00 | 0.00 |
| RC_19_00 | 0 | 0 | 5982 | 0.00 | 0.00 |
| RC_20_00 | 0 | 0 | 995 | 0.00 | 0.00 |
| RC_21_00 | 0 | 0 | 5950 | 0.00 | 0.00 |
| RC_22_00 | 0 | 0 | 960 | 0.00 | 0.00 |
| RC_23_00 | 0 | 0 | 482 | 0.00 | 0.00 |
| RC_24_00 | 0 | 0 | 335 | 0.00 | 0.00 |
| VT_01_00 | 0 | 0 | 869 | 0.00 | 0.00 |
| VT_01_01 | 0 | 0 | 1474 | 0.00 | 0.00 |
| VT_02_00 | 0 | 0 | 463,075 | 0.00 | 0.00 |
| VT_03_00 | 0 | 0 | 631 | 0.00 | 0.00 |
| VT_04_00 | 0 | 0 | 3 | 0.00 | 0.00 |
| VT_05_00 | 0 | 0 | 742 | 0.00 | 0.00 |
| VT_06_00 | 0 | 0 | 31,722 | 0.00 | 0.00 |
| VT_07_00 | 0 | 0 | 1769 | 0.00 | 0.00 |
| VT_08_00 | 0 | 0 | 40 | 0.00 | 0.00 |
| VT_09_00 | 0 | 0 | 1 | 0.00 | 0.00 |
| VT_10_00 | 0 | 0 | 2 | 0.00 | 0.00 |
| Overall d | 50.31 | 37.39 | |||
a
Partial and Complete InChI match columns are shown only for NonStdInchi. InChI success rate = (“Complete match” + “Partial match”)/(Occurrence of rule).
b
The rules with InChI success rate of 0.00 (= 0/Occurrence of rule) indicate that the cases of InChI pass for them is 0.
c
No cases were found for rule PT_40_00, i.e., the InChI success rate of 0.00 is thus assigned to what would be strictly speaking the value 0/0.
d
Overall percentage calculated by summing up the numbers for all rules, not as average of the rate percentages.