diff --git a/input/kinetics/families/2+2_cycloaddition_Cd/groups.py b/input/kinetics/families/2+2_cycloaddition_Cd/groups.py index fc517415c9..5df088946f 100644 --- a/input/kinetics/families/2+2_cycloaddition_Cd/groups.py +++ b/input/kinetics/families/2+2_cycloaddition_Cd/groups.py @@ -1786,3 +1786,39 @@ """ ) + +forbidden( + label = "benzene_db", + group = +""" +1 *1 Cd u0 {2,D} {6,S} +2 *2 Cd u0 {1,D} {3,S} +3 Cd ux {2,S} {4,D} +4 Cd ux {3,D} {5,S} +5 Cd ux {4,S} {6,D} +6 Cd ux {5,D} {1,S} +""", + shortDesc = u"""Benzene doublebond *1 *2""", + longDesc = +u""" +Banning the doublebond within Benzene from reacting in 2+2 cycloaddition. +""", +) + +forbidden( + label = "benzene_doublebond", + group = +""" +1 *3 Cd u0 {2,D} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 Cd ux {2,S} {4,D} +4 Cd ux {3,D} {5,S} +5 Cd ux {4,S} {6,D} +6 Cd ux {5,D} {1,S} +""", + shortDesc = u"""Benzene doublebond *3 *4""", + longDesc = +u""" +Banning the doublebond within Benzene from reacting in 2+2 cycloaddition. +""", +) \ No newline at end of file diff --git a/input/kinetics/families/Diels_alder_addition/groups.py b/input/kinetics/families/Diels_alder_addition/groups.py index 4ef76cdac7..cc04d24aab 100644 --- a/input/kinetics/families/Diels_alder_addition/groups.py +++ b/input/kinetics/families/Diels_alder_addition/groups.py @@ -23,7 +23,12 @@ entry( index = 1, label = "diene_out", - group = "OR{diene_unsub_unsub_out, diene_unsub_monosub_out, diene_unsub_disub_out, diene_monosub_monosub_out, diene_monosub_disub_out, diene_disub_disub_out, diene_5ring_out}", + group = """ +1 *3 Cd u0 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} +""", kinetics = None, ) @@ -1529,4 +1534,175 @@ u""" """, -) \ No newline at end of file +) + +forbidden( + label = "benzene_diene_partial1", + group = +""" +1 *3 Cd u0 {2,D} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 Cd ux {2,S} {4,D} +4 Cd ux {3,D} {5,S} +5 Cd ux {4,S} {6,D} +6 Cd ux {5,D} {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "benzene_diene_partial2", + group = +""" +1 *5 Cd u0 {2,D} {6,S} +2 *6 Cd u0 {1,D} {3,S} +3 Cd ux {2,S} {4,D} +4 Cd ux {3,D} {5,S} +5 Cd ux {4,S} {6,D} +6 Cd ux {5,D} {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "benzene_diene1", + group = +""" +1 *3 Cd u0 {2,D} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {5,S} +5 Cd ux {4,S} {6,D} +6 Cd ux {5,D} {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "benzene_diene2", + group = +""" +1 *3 Cd u0 {2,D} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {5,S} +5 *8 Cd ux {4,S} {6,D} +6 *7 Cd ux {5,D} {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "benzene_monoSub1", + group = +""" +1 *3 Cd u0 {2,D} {6,S} {7,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {5,S} {8,S} +5 *7 Cd ux {4,S} {6,D} +6 *8 Cd ux {5,D} {1,S} +7 H u0 {1,S} +8 *9 R ux {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "benzene_monoSub2", + group = +""" +1 *3 Cd u0 {2,D}, {5,S}, {6,S} +2 *4 Cd u0 {1,D}, {3,S} +3 *5 Cd u0 {2,S}, {4,D} +4 *6 Cd u0 {3,D}, {7,S}, {8,S} +5 H u0 {1,S} +6 *7 Cd ux {1,S} {8,D} +7 *8 R ux {4,S} +8 *9 Cd ux {4,S} {6,D} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "benzene_twoSub1", + group = +""" +1 *3 Cd u0 {2,D}, {5,S}, {6,S} +2 *4 Cd u0 {1,D}, {3,S} +3 *5 Cd u0 {2,S}, {4,D} +4 *6 Cd u0 {3,D}, {7,S}, {8,S} +5 H u0 {1,S} +6 *7 Cd ux {1,S} {8,D} +7 *8 R ux {4,S} +8 *9 Cd ux {4,S} {6,D} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "benzene_twoSub2", + group = +""" +1 *3 Cd u0 {2,D}, {5,S}, {6,S} +2 *4 Cd u0 {1,D}, {3,S} +3 *5 Cd u0 {2,S}, {4,D} +4 *6 Cd u0 {3,D}, {7,S}, {8,S} +5 H u0 {1,S} +6 *7 Cd ux {1,S} {8,D} +7 *8 R ux {4,S} +8 *9 Cd ux {4,S} {6,D} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + + +forbidden( + label = "benzene_ene", + group = +""" +1 *1 Cd u0 {2,D} {6,S} +2 *2 Cd u0 {1,D} {3,S} +3 Cd ux {2,S} {4,D} +4 Cd ux {3,D} {5,S} +5 Cd ux {4,S} {6,D} +6 Cd ux {5,D} {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) diff --git a/input/kinetics/families/R_Addition_MultipleBond/groups.py b/input/kinetics/families/R_Addition_MultipleBond/groups.py index f5387ff825..08e6a5936e 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/groups.py +++ b/input/kinetics/families/R_Addition_MultipleBond/groups.py @@ -17984,3 +17984,21 @@ """, ) +forbidden( + label = "benzene_doublebond", + group = +""" +1 *1 Cd u0 {2,D} {6,S} +2 *2 Cd u0 {1,D} {3,S} +3 Cd ux {2,S} {4,D} +4 Cd ux {3,D} {5,S} +5 Cd ux {4,S} {6,D} +6 Cd ux {5,D} {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) +