Table 1 |
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|
Summary statistics for the results of automated classification of chemical entities in the test set |
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|
Tested Category |
Total Inferences |
Direct Inferences |
Correct Inferences |
|
|
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|
Acetamides |
13 |
4 (30.8) |
13 (100.0) |
|
|
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|
Acetic Anhydrides |
11 |
5 (45.5) |
9 (81.8) |
|
|
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|
Acrylamides |
20 |
4 (20.0) |
19 (95.0) |
|
|
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|
Alcohols |
9 |
4 (44.4) |
9 (100.0) |
|
|
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|
Aldehydes |
6 |
2 (33.3) |
6 (100.0) |
|
|
|||
|
Alkadienes |
8 |
5 (62.5) |
8 (100.0) |
|
|
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|
Amides |
2 |
1 (50.0) |
2 (100.0) |
|
|
|||
|
Amines |
9 |
0 (0.0) |
9 (100.0) |
|
|
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|
Amino Alcohols |
7 |
3 (42.9) |
7 (100.0) |
|
|
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|
Aminopyridines |
12 |
3 (25.0) |
10 (83.3) |
|
|
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|
Anhydrides |
5 |
3 (60.0) |
5 (100.0) |
|
|
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|
Aza Compounds |
3 |
1 (33.3) |
3 (100.0) |
|
|
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|
Benzaldehydes |
11 |
4 (36.4) |
11 (100.0) |
|
|
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|
Benzyl Alcohols |
10 |
4 (40.0) |
10 (100.0) |
|
|
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|
Benzylamines |
10 |
4 (40.0) |
10 (100.0) |
|
|
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|
Boron Compounds |
8 |
5 (62.5) |
7 (87.5) |
|
|
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|
Butylamines |
11 |
5 (45.5) |
11 (100.0) |
|
|
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|
Carbodiimides |
2 |
1 (50.0) |
2 (100.0) |
|
|
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|
Carboxylic Acids |
9 |
0 (0.0) |
4 (44.4) |
|
|
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|
Chlorohydrins |
11 |
5 (45.5) |
10 (90.9) |
|
|
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|
Cyanates |
4 |
3 (75.0) |
4 (100.0) |
|
|
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|
Cyclohexylamines |
6 |
3 (50.0) |
6 (100.0) |
|
|
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|
Diazonium Compounds |
15 |
5 (33.3) |
10 (66.7) |
|
|
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|
Ethers |
6 |
5 (83.3) |
6 (100.0) |
|
|
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|
Ethylamines |
4 |
2 (50.0) |
4 (100.0) |
|
|
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|
Fatty Alcohols |
2 |
2 (100.0) |
2 (100.0) |
|
|
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|
Formamides |
7 |
5 (71.4) |
7 (100.0) |
|
|
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|
Glycols |
6 |
2 (33.3) |
3 (50.0) |
|
|
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|
Guanidines |
15 |
5 (33.3) |
15 (100.0) |
|
|
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|
Hydrazines |
11 |
3 (27.3) |
11 (100.0) |
|
|
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|
Hydroxylamines |
14 |
5 (35.7) |
13 (92.9) |
|
|
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|
Imides |
21 |
5 (23.8) |
21 (100.0) |
|
|
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|
Imines |
7 |
2 (28.6) |
7 (100.0) |
|
|
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|
Isocyanates |
10 |
5 (50.0) |
7 (70.0) |
|
|
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|
Ketones |
6 |
5 (83.3) |
6 (100.0) |
|
|
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|
Lactams |
17 |
4 (23.5) |
17 (100.0) |
|
|
|||
|
Lactones |
10 |
5 (50.0) |
10 (100.0) |
|
|
|||
|
Methylamines |
7 |
3 (42.9) |
7 (100.0) |
|
|
|||
|
Nitrates |
6 |
2 (33.3) |
6 (100.0) |
|
|
|||
|
Nitriles |
8 |
5 (62.5) |
8 (100.0) |
|
|
|||
|
Nitrites |
5 |
5 (100.0) |
5 (100.0) |
|
|
|||
|
Nitro Compounds |
22 |
5 (22.7) |
17 (77.3) |
|
|
|||
|
Nitroso Compounds |
13 |
4 (30.8) |
11 (84.6) |
|
|
|||
|
Organic Compounds |
2 |
1 (50.0) |
2 (100.0) |
|
|
|||
|
Organophosphorus Compounds |
18 |
5 (27.8) |
16 (88.9) |
|
|
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|
Organoselenium Compounds |
6 |
3 (50.0) |
6 (100.0) |
|
|
|||
|
Organosilicon Compounds |
6 |
5 (83.3) |
6 (100.0) |
|
|
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|
Organothiophosphorus Compounds |
8 |
5 (62.5) |
8 (100.0) |
|
|
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|
Peroxides |
5 |
5 (100.0) |
5 (100.0) |
|
|
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|
Phenols |
8 |
5 (62.5) |
8 (100.0) |
|
|
|||
|
Total |
452 |
182 (40.3) |
419 (92.7) |
|
|
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|
The direct inferences are class inferences that are identical to the annotations in the test set. Correct inference counts include the direct inferences and inferences that were deemed correct by a curator. Please note that a lack of direct inferences does not reflect an error - merely the presence of another class whose definition was a closer match for a given molecule than its original class. More than one inference was possible for a given molecule. Percentages of total inferences for each class are given in brackets for each category. |
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|
Chepelev et al. BMC Bioinformatics 2012 13:3 doi:10.1186/1471-2105-13-3 |
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