Table 4 Comparison of curated and OPSIN-derived SMILES
Count | % | Type |
|---|---|---|
19,475 | 64.68 | Identical |
1648 | 5.47 | Missing description of configuration around double bonds in OPSIN |
17 | 0.06 | Different number of explicit H |
602 | 2.00 | Missing chirality information in OPSIN |
49 | 0.16 | Missing chirality information in this work |
1130 | 3.75 | Different representation of racemates |
2474 | 8.22 | Different representation of nitro groups |
33 | 0.11 | Different representation of other groups |
667 | 2.22 | Different charge settings |
18 | 0.06 | Different aromaticity settings |
302 | 1.00 | Different bond orders |
66 | 0.22 | Different representation of ionic compounds |
25 | 0.08 | Missing O moieties in OPSIN |
94 | 0.31 | Different connectivity |
74 | 0.25 | Different number of rings |
954 | 3.17 | Different number of moieties |
229 | 0.76 | Different configuration around double bonds |
233 | 0.77 | Different configurations at chiral centres |
50 | 0.17 | Missing moieties in OPSIN |
17 | 0.06 | Missing moieties in this work |
166 | 0.55 | Missing C atoms in OPSIN |
87 | 0.29 | Missing C atoms in this work |
190 | 0.63 | Different stoichiometry |
342 | 1.14 | Different chemical composition |
1167 | 3.88 | Reason different from those listed above |
30,109 | 100.00 | Total |