MolMini base, DECIMER HDM
Failure breakdown
Attempted: 1000 | exact: 88 (0.088)
| failure mode |
n |
share of all |
share of failures |
what it points at |
| unparseable output |
50 |
0.050 |
0.055 |
decoder emitted a string RDKit cannot read |
| stereochemistry only |
24 |
0.024 |
0.026 |
skeleton correct; wedge/hash reading wrong |
| right formula, wrong bonds |
4 |
0.004 |
0.004 |
atoms counted correctly, connectivity misread |
| other structural error |
834 |
0.834 |
0.914 |
a genuinely different molecule |
Accuracy by molecule size
| heavy atoms |
n |
exact |
valid |
| <=10 |
431 |
0.044 |
0.944 |
| <=15 |
325 |
0.117 |
0.963 |
| <=20 |
172 |
0.116 |
0.942 |
| <=25 |
70 |
0.157 |
0.943 |
| <=30 |
2 |
0.000 |
1.000 |
Sequence length
- Reference SMILES length, all attempted: median 20 tokens
- Reference SMILES length, correct predictions: median 23 tokens
Longest failures
| reference |
predicted |
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CCC(=O)[C@@H](C)CC[C@@H]12 |
C/C1=C\CC/C(C)=C/[C@@H]2OC(=O)C(=C2C)CC[C@H](C)C(=O)CC1 |
CSC(=S)C1=c2sc(s2)=C(C(=S)SC)SCCOCCOCCS1 |
C=C(C)C(=O)C=C(SC)P(=C)(C)C |
O=S(=O)(O)OCN(COS(=O)(=O)O)COS(=O)(=O)O |
CC(C)S(=O)(=O)OCN(COS(=O)(=O)O)COS(=O)(=O)O |
C#C[C@@]1(O)CC2CCC3C(CCC4(C)C3CC[C@@H]4O)C2(C)C1 |
C=C[C@]1(O)CC23CCC4C5CC[C@H](O)C5(C)CCC4C2(C)C[C@](O)(C1)C3 |
O=C(OI(OC(=O)C(F)(F)F)C(F)(F)F)C(F)(F)F |
O=C(O[C@H](OC(=O)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F |