From: Learning motif features and topological structure of molecules for metabolic pathway prediction
Pathway | Smiles | Â | Â | Â | Â | Â | Â |
---|---|---|---|---|---|---|---|
Carbohydrate | 'OP' | 'CO' | 'O=P' | 'C1CCO CC1' | 'CC' | 'C=O' | 'CN' |
Energy | 'OP' | 'O=S' | 'CS' | 'CN' | 'OS' | '[N+]=O' | 'SS' |
Lipid | 'C1CC CCC1' | CC' | 'OP' | 'C1CCC C1' | 'C=C' | '[2*]c' | 'CN' |
Nucleotide | 'OP' | 'c1cnc nc1' | 'c1c[nH] cn1' | 'CN' | 'O=P' | 'C1CC OC1' | 'cN' |
Amino | 'CN' | 'OP' | 'c1cccc c1' | 'cO' | 'cC' | 'CC' | 'C=O' |
Other amino | 'CN' | 'C[Se]' | 'OP' | 'CP' | '[C-]# [N+]' | 'CC' | 'O[Se]' |
Glycan | 'OP' | 'CN' | 'O=P' | 'C1CCO CC1' | 'c1cn cnc1' | 'CC' | 'CO' |
Cofactor/ vitamin | 'cC' | 'OP' | 'c1ccnc c1' | 'CC' | 'CN' | 'c1cn cnc1' | 'cO' |
Terpenoid/PK | 'C=C' | 'C1CC CCC1' | 'CC' | 'OP' | 'cO' | 'c1cc ccc1' | 'C1=CC CCC1' |
Other secondary metabolite | 'c1cc ccc1' | 'cO' | 'c1ccoc c1' | 'CN' | 'cC' | 'C1CC NCC1' | 'c1c [nH]cc1' |
Xenobiotics | 'c1cc ccc1' | 'cCl' | 'CCl' | 'cO' | 'cC' | 'cN' | 'CN' |