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In general, Lorenzo concludes that Sage performs better than GAFF when all atoms are in a ring (case 1), but underperforms in all other cases (2, 3, 4).
Sage 2.1 separated some ring terms out:
Code Block |
---|
- a18a child parameter to separate out some ring matches from a18
- a22a child parameter to separate out some ring matches from a22 |
Parameter | SMIRKS | Notes | ||
---|---|---|---|---|
a18 |
| General N angle | ||
a18a |
| Atom 2 is any N in a ring that is not 6-membered | ||
a22 |
| General neutral N with 2 substituents | ||
a22a |
| Neutral N with 2 substituents in a 5-membered ring |