Nina Jeliazkova
-
2016-07-11
- assigned_to: Nikolay Kochev
The same SMIRKS an in Ticket #104 yields products with valence errors on other targets:
String smirks = "[#8:2]([H])-[c:10]1[#6,#7;a:9][c:8][c:7][c:6](-[*,#1:11])[c:5]1-[#8:1]([H])>>[#8-:2]-[#6:10](=O)\\[#6,#7:9]=[#6:8]/[#6:7]=[#6:6](/[*,#1:11])-[#6:5](-[#8-:1])=O"; String c0707 = "OCc1ccc2ccc(O)c(O)c2c1"; String expectedProduct = "C1=C(C=C(C(=C1)/C=C\\C(=O)[O-])C(=O)[O-])CO"; String product = "C1=C(C=C(=C(=C1)C=CC(=O)[O-])C(=O)[O-])CO";