Meaning of the input variables (features)
The features were designed such that accidental multiple counting of atoms is avoided. If every feature is entered correctly, the correct sum formula of the molecule is generated from the features. For example, the feature -O- asks for the number of oxygen atom in ether groups only. The corresponding carbon atoms are considered separately in their respective features.
| -CH3: | The number of methyl (-CH3) groups. |
| -CH2: | The number of methylen (-CH2) groups. |
| -CH: | The number of -CH groups. |
| -C-: | The number of carbon atoms that are not bonded to any hydrogen atoms. |
| -OH: | The number of hydroxyl groups. |
| -O-: | The number of oxygen atoms within an ether functionality. This accounts for the oxygen atoms only, and not for other related atoms involved. |
| =O: | The number of doubly bonded oxygen atoms. This accounts for the oxygen atoms only, and not for the other atoms involved. |
| N: | The number of nitrogen atoms. |
| Hal: | The number of halogen atoms, i.e. -F, -Cl, -Br and -I. |
| DBE: | The double bond equivalent defined as DBE = 1 + sum[ni (vi - 2)], where ni is the number of atoms with the valence vi (number of regular bonding partners). E.g. vi = 1 for halogens, 2 for oxygen and 3 for nitrogen. |
| Tm: | The melting temperature in Kelvin. |