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Don't apply 1+2_Cycloaddition to create Halogens with 3 bonds.
The recipe takes the *3 atom which has at least 1 lone pair (and a bond) and turns the lone pair into two more bonds, so the atom ends up with 3 bonds. This doesn't make sense for a Val7 atom (valence 7) which don't want to have 3 bonds. It would lead to an AtomTypeError which would probably be handled by not generating the product, but wastes time and creates logging. Here we make sure *3 is R!H!Val7 instead of R. Possibly the tree should be re-trained.
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  • input/kinetics/families/1+2_Cycloaddition

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input/kinetics/families/1+2_Cycloaddition/groups.py

Lines changed: 9 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -32,7 +32,7 @@
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"""
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1 *1 R u0 {2,[D,T]}
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2 *2 R u0 {1,[D,T]}
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3 *3 R u0 p[1,2,3]
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3 *3 R!H!Val7 u0 p[1,2,3]
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""",
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kinetics = None,
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)
@@ -44,7 +44,7 @@
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"""
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1 *1 C u0 {2,[D,T]}
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2 *2 R u0 {1,[D,T]}
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3 *3 R u0 p[1,2,3]
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3 *3 R!H!Val7 u0 p[1,2,3]
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""",
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kinetics = None,
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)
@@ -175,7 +175,7 @@
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"""
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1 *1 C u0 {2,[D,T]} {4,[S,D,T,B,Q]}
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2 *2 C u0 {1,[D,T]}
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3 *3 R u0 p[1,2,3]
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3 *3 R!H!Val7 u0 p[1,2,3]
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4 R!H ux {1,[S,D,T,B,Q]}
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""",
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kinetics = None,
@@ -188,7 +188,7 @@
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"""
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1 *1 C u0 r0 {2,[D,T]} {4,[S,D,T,B,Q]} {5,[S,D,T,B,Q]}
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2 *2 C u0 r0 {1,[D,T]}
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3 *3 R u0 p[1,2,3] r0
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3 *3 R!H!Val7 u0 p[1,2,3] r0
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4 R!H ux {1,[S,D,T,B,Q]}
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5 R!H ux {1,[S,D,T,B,Q]}
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""",
@@ -202,7 +202,7 @@
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"""
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1 *1 C u0 {2,D} {4,[S,D,T,B,Q]}
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2 *2 C u0 {1,D}
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3 *3 R u0 p[1,2,3]
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3 *3 R!H!Val7 u0 p[1,2,3]
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4 C u0 {1,[S,D,T,B,Q]}
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""",
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kinetics = None,
@@ -215,7 +215,7 @@
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"""
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1 *1 C u0 r0 {2,D} {4,[S,D,T,B,Q]}
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2 *2 C u0 r0 {1,D} {5,[S,D,T,B,Q]}
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3 *3 R u0 p[1,2,3] r0
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3 *3 R!H!Val7 u0 p[1,2,3] r0
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4 C u0 r0 {1,[S,D,T,B,Q]}
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5 R!H ux {2,[S,D,T,B,Q]}
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""",
@@ -256,7 +256,7 @@
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"""
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1 *1 C u0 {2,[D,T]}
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2 *2 C u0 {1,[D,T]} {4,[S,D,T,B,Q]}
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3 *3 R u0 p[1,2,3]
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3 *3 R!H!Val7 u0 p[1,2,3]
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4 R!H ux {2,[S,D,T,B,Q]}
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""",
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kinetics = None,
@@ -323,7 +323,7 @@
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"""
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1 *1 C u0 {2,D}
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2 *2 C u0 {1,D}
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3 *3 R u0 p[1,2,3]
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3 *3 R!H!Val7 u0 p[1,2,3]
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""",
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kinetics = None,
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)
@@ -359,7 +359,7 @@
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"""
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1 *1 C u0 {2,T}
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2 *2 C u0 {1,T}
362-
3 *3 R u0 p[1,2,3]
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3 *3 R!H!Val7 u0 p[1,2,3]
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""",
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kinetics = None,
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)

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