MolMini base, novel scaffolds
Failure breakdown
Attempted: 2895 | exact: 2588 (0.894)
| failure mode |
n |
share of all |
share of failures |
what it points at |
| unparseable output |
11 |
0.004 |
0.036 |
decoder emitted a string RDKit cannot read |
| stereochemistry only |
121 |
0.042 |
0.394 |
skeleton correct; wedge/hash reading wrong |
| right formula, wrong bonds |
13 |
0.004 |
0.042 |
atoms counted correctly, connectivity misread |
| other structural error |
162 |
0.056 |
0.528 |
a genuinely different molecule |
Accuracy by molecule size
| heavy atoms |
n |
exact |
valid |
| <=15 |
30 |
1.000 |
1.000 |
| <=20 |
246 |
0.854 |
0.984 |
| <=25 |
750 |
0.900 |
0.995 |
| <=30 |
741 |
0.927 |
0.997 |
| <=35 |
540 |
0.889 |
1.000 |
| <=40 |
357 |
0.899 |
1.000 |
| >40 |
231 |
0.801 |
0.996 |
Accuracy by rendering style
| style |
n |
exact |
valid |
| clean |
965 |
0.938 |
0.998 |
| degraded |
965 |
0.808 |
0.995 |
| varied |
965 |
0.936 |
0.996 |
Sequence length
- Reference SMILES length, all attempted: median 46 tokens
- Reference SMILES length, correct predictions: median 46 tokens
Longest failures
| reference |
predicted |
C=C(C)[C@H]1C[C@@H](C[C@@]23C[C@@H](/C=C/C(C)C)C(C)(C)[C@@](CC=C(C)C)( |
C=C(C)[C@H]1C[C@@H](C[C@]23C[C@@H](/C=C/C(C)C)C(C)(C)[C@](CC=C(C)C)(C( |
C=C(C)[C@H]1C[C@@H](C[C@@]23C[C@@H](/C=C/C(C)C)C(C)(C)[C@@](CC=C(C)C)( |
C=C(C)[C@H]1C[C@H](C[C@]23C[C@@H](/C=C/C(C)C)C(C)(C)[C@](CC=C(C)C)(C2= |
Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)NC1CC(C)(C)N([O])C1(C)C)CCC(C)(C(=O)NC1C |
Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)NC1CC(C)(C)N([O])C1(C)C)CCC(C)(C(=O)N[C@ |
C=C(C)[C@H]1C[C@@H](C[C@@]23C[C@@H](/C=C/C(C)C)C(C)(C)[C@@](CC=C(C)C)( |
C=C(C)[C@H]1C[C@@H](C)C2(C[C@@H](/C=C/C(C)C)C(C)(C)[C@@]3(CC=C(C)C)C(= |
Cn1nc(N)c2cccc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c |
Cn1nc(N)c2cccc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c |