Skip to content

Commit cb38c80

Browse files
KEHANGconnie
authored andcommitted
Add forbidden group to R_Addtion_MultipleBond family
Benzene double bond generally cannot react in R_Addition_MultipleBond family
1 parent b6756db commit cb38c80

1 file changed

Lines changed: 18 additions & 0 deletions

File tree

  • input/kinetics/families/R_Addition_MultipleBond

input/kinetics/families/R_Addition_MultipleBond/groups.py

Lines changed: 18 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -17984,3 +17984,21 @@
1798417984
""",
1798517985
)
1798617986

17987+
forbidden(
17988+
label = "benzene_doublebond",
17989+
group =
17990+
"""
17991+
1 *1 Cd u0 {2,D} {6,S}
17992+
2 *2 Cd u0 {1,D} {3,S}
17993+
3 Cd ux {2,S} {4,D}
17994+
4 Cd ux {3,D} {5,S}
17995+
5 Cd ux {4,S} {6,D}
17996+
6 Cd ux {5,D} {1,S}
17997+
""",
17998+
shortDesc = u"""""",
17999+
longDesc =
18000+
u"""
18001+
18002+
""",
18003+
)
18004+

0 commit comments

Comments
 (0)