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 |
The discrepancies are listed in the table in increasing order of severity. Any entry displaying more than one discrepancy reason is included only in the category corresponding to the most serious discrepancy reason found (i.e., that closer to the bottom of the table)