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. 2021 Mar 16;13:23. doi: 10.1186/s13321-021-00500-8

Table 1.

Highest and lowest-scoring classes using the LR algorithm

Class_id f1_score Class_name Class_members
CHEBI:61689 1.0 Amino cyclitol 41
CHEBI:26253 1.0 Polyprenylhydroquinone 45
CHEBI:134209 1.0 Aporphine alkaloid 54
CHEBI:132157 1.0 Hydroxy-1,4-naphthoquinone 35
CHEBI:17810 1.0 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phospho... 46
CHEBI:17636 1.0 Sphingomyelin d18:1 46
CHEBI:26255 1.0 Prenylquinone 38
CHEBI:83563 1.0 Long-chain alkane 29
CHEBI:60687 1.0 Cembrane diterpenoid 35
CHEBI:38836 1.0 1-benzothiophenes 43
CHEBI:36685 1.0 Chlorocarboxylic acid 33
CHEBI:75946 1.0 Cytochalasan alkaloid 30
CHEBI:38768 1.0 Phthalazines 41
CHEBI:80291 1.0 Aliphatic nitrile 35
CHEBI:38769 1.0 Indazoles 45
CHEBI:37531 1.0 Polyprenyl diphosphate 41
CHEBI:58168 1.0 1-O-acyl-sn-glycero-3-phosphocholine 37
CHEBI:83876 1.0 Cationic sphingoid 30
CHEBI:64590 1.0 Monoalkyl-sn-glycero-3-phosphocholine 30
CHEBI:131903 1.0 Pyranopyrazole 32
Class_id f1_score Class_name Class_members
CHEBI:16733 0.0 D-alpha-amino acid 51
CHEBI:48544 0.0 Methanesulfonates 54
CHEBI:33702 0.0 Polyatomic cation 2178
CHEBI:47704 0.0 Ammonium salt 38
CHEBI:59869 0.0 L-alpha-amino acid zwitterion 53
CHEBI:50128 0.0 Biflavonoid 53
CHEBI:25414 0.0 Monoatomic monocation 32
CHEBI:46899 0.0 Benzothiazine 37
CHEBI:35218 0.0 Anthocyanin cation 47
CHEBI:64985 0.0 Bioconjugate 39
CHEBI:33639 0.0 Ortho- and peri-fused compound 56
CHEBI:38716 0.0 Carboxylic acid dianion 311
CHEBI:59635 0.0 Organophosphonate oxoanion 38
CHEBI:35284 0.0 Ammonium betaine 1205
CHEBI:29089 0.0 1,2-diacyl-sn-glycerol 3-phosphate 52
CHEBI:35296 0.0 Ortho-fused polycyclic arene 38
CHEBI:26469 0.0 Quaternary nitrogen compound 1317
CHEBI:38037 0.0 Methanesulfonate salt 40
CHEBI:76176 0.0 2-hydroxy fatty acid anion 43
CHEBI:59558 0.0 Medium-chain fatty acid anion 36