Table 2.
Functional groups designated by Checkmol43 and their frequency of representation in the database of 499 compounds. (ca=carboxylic acid)
| Group | No. | Group | No. |
|---|---|---|---|
| acetal | 2 | ether_alkyl | 25 |
| acid | 6 | ether_aryl | 10 |
| alcohol | 38 | fluoro | 10 |
| aldehyde | 19 | halogen | 22 |
| alkane | 27 | heterocyclic | 48 |
| alkene | 35 | hypervalents | 4 |
| alkyne | 6 | iodo | 11 |
| amine | 44 | ketone | 25 |
| aromatic | 169 | nitro | 17 |
| bromo | 21 | nitrogen | 2 |
| ca_amide | 10 | orthoester | 8 |
| ca_ester | 47 | other | 8 |
| ca_ortho | 10 | phenol | 33 |
| carbonitrile | 11 | sulfur | 4 |
| chloro_alkyl | 31 | thioether | 6 |
| chloro_aryl | 20 | thiol | 5 |
| cyclohydrocarbon | 9 |