| Data quality |
Relevance: 0, 1 for borderline, 2 for exact |
0-3 |
| Quality: 0 for no-info, 1 for good quality (applied only if relevance >0) |
|
| Chemical number |
0: <100,1: 100-500, 2: 500-5000, 3: >5000 |
0-3 |
| Descriptors/fragments |
0: no info |
0-3 |
| 1: only partial info available |
|
| 2: possible ambiguities depending on the chemical format |
|
| 3: full description, equation available |
|
| Explicit and verified the algorithm |
0: no info |
0-3 |
| 1: only partial info available |
|
| 2: possible ambiguities |
|
| 3: full description, equation available |
|
| Applicability domain |
0: no info |
0-3 |
| 1: only partial info available |
|
| 2: explained, but to be applied manually |
|
| 3: full description, and model provide tool |
|
| Performance |
0: R2<0.65,1: 0.65<R2<0.85, 2: R2>0.85 |
0-3 |
| +1 added if the training set is available |
|
| Validation |
0: Q2<0.60,1: 0.60<Q2<0.80, 2: Q2>0.80 |
0-3 |
| +1 added if the external validation set is available |
|
| Output |
+1 if univocous |
0-3 |
| +1 if usable as it is |
|
| +1 if usable as key study or not |
|
| Cost |
0: annual license and cost, 2: perpetual license, 3: free |
0-3 |