RMG-database v2.1.5 release

ReactionMechanismGenerator · May 2, 2018 · dff3982 · dff3982
2 parents 89ec742 + 7abb990
commit dff3982
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Showing 12 changed files with 1,725 additions and 223 deletions.
diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py
@@ -319,22 +319,22 @@
 """,
 )
 
-entry(
-    label = "cyclopropyne",
-    group = 
-"""
-1 C u0 {2,T} {3,S}
-2 C u0 {1,T} {3,S}
-3 C u0 {1,S} {2,S} {4,S} {5,S}
-4 H u0 {3,S}
-5 H u0 {3,S}
-""",
-    shortDesc = u"""""",
-    longDesc = 
-u"""
-
-""",
-)
+# entry(
+#     label = "cyclopropyne",
+#     group =
+# """
+# 1 C u0 {2,T} {3,S}
+# 2 C u0 {1,T} {3,S}
+# 3 C u0 {1,S} {2,S} {4,S} {5,S}
+# 4 H u0 {3,S}
+# 5 H u0 {3,S}
+# """,
+#     shortDesc = u"""""",
+#     longDesc =
+# u"""
+#
+# """,
+# )
 
 entry(
     label = "3H-Pyrazol",
@@ -443,3 +443,177 @@
 """,
 )
 
+entry(
+    label = "cyclobutyne",
+    group =
+"""
+1   R!H ux {2,T} {4,[S,D,T]}
+2   R!H ux {1,T} {3,[S,D,T]}
+3   R!H ux {2,[S,D,T]} {4,[S,D,T]}
+4   R!H ux {1,[S,D,T]} {3,[S,D,T]}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+""",
+)
+
+entry(
+    label = "s2_3_4_yne_1",
+    group =
+"""
+1   R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]}
+2   R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]}
+3   R!H ux {1,[S,D,T,B]} {2,[S,D,T,B]}
+4   R!H ux {1,[S,D,T,B]} {5,T}
+5   R!H ux {2,[S,D,T,B]} {4,T}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+""",
+)
+
+entry(
+    label = "s2_4_4_yne_1",
+    group =
+"""
+1   R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]}
+2   R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} {6,[S,D,T,B]}
+3   R!H ux {2,[S,D,T,B]} {4,T}
+4   R!H ux {1,[S,D,T,B]} {3,T}
+5   R!H ux {1,[S,D,T,B]} {6,[S,D,T,B]}
+6   R!H ux {2,[S,D,T,B]} {5,[S,D,T,B]}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+""",
+)
+
+entry(
+    label = "s2_4_5_yne_5",
+    group =
+"""
+1   R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]}
+2   R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]}
+3   R!H ux {1,[S,D,T,B]} {4,T}
+4   R!H ux {2,[S,D,T,B]} {3,T}
+5   R!H ux {1,[S,D,T,B]} {7,[S,D,T,B]}
+6   R!H ux {2,[S,D,T,B]} {7,[S,D,T,B]}
+7   R!H ux {5,[S,D,T,B]} {6,[S,D,T,B]}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+""",
+)
+
+entry(
+    label = "s2_4_6_yne_6",
+    group =
+"""
+1   R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} {6,[S,D,T,B]}
+2   R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]}
+3   R!H ux {1,[S,D,T,B]} {4,T}
+4   R!H ux {2,[S,D,T,B]} {3,T}
+5   R!H ux {2,[S,D,T,B]} {8,[S,D,T,B]}
+6   R!H ux {1,[S,D,T,B]} {7,[S,D,T,B]}
+7   R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]}
+8   R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+""",
+)
+
+entry(
+    label = "strained_tetracyclic_1",
+    group =
+"""
+1  R!H ux {2,[S,D,T,B]} {9,[S,D,T,B]}
+2  R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]}
+3  R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} {10,[S,D,T,B]}
+4  R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]}
+5  R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]}
+6  R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]}
+7  R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} {10,[S,D,T,B]}
+8  R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} {10,[S,D,T,B]}
+9  R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} {8,[S,D,T,B]}
+10 R!H ux {3,[S,D,T,B]} {7,[S,D,T,B]} {8,[S,D,T,B]}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+For certain unsaturated versions of this strained tetracyclic, RMG finds multiple reverse H-abstraction reactions, causing RMG
+to crash.
+""",
+)
+
+entry(
+    label = "strained_tricyclic_1",
+    group =
+"""
+2  R!H ux {3,[S,D,T,B]} {10,[S,D,T,B]}
+3  R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]}
+4  R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
+5  R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} {9,[S,D,T,B]}
+6  R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} {10,[S,D,T,B]}
+7  R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]}
+8  R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]}
+9  R!H ux {5,[S,D,T,B]} {8,[S,D,T,B]} {10,[S,D,T,B]}
+10 R!H ux {2,[S,D,T,B]} {6,[S,D,T,B]} {9,[S,D,T,B]}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+For certain unsaturated versions of this strained tricyclic, RMG's Clar optimization fails, causing RMG
+to crash.
+""",
+)
+
+entry(
+    label = "strained_tricyclic_2",
+    group =
+"""
+1  R!H ux {2,[S,D,T,B]} {10,[S,D,T,B]}
+2  R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]}
+3  R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} {8,[S,D,T,B]}
+4  R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
+5  R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} {10,[S,D,T,B]}
+6  R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]}
+7  R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]}
+8  R!H ux {3,[S,D,T,B]} {7,[S,D,T,B]} {9,[S,D,T,B]}
+9  R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]}
+10 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+Certain unsaturated versions of this strained tricyclic cause RMG
+to crash.
+""",
+)
+
+entry(
+    label = "strained_tricyclic_3",
+    group =
+"""
+1  R!H ux {3,[S,D,T,B]} {7,[S,D,T,B]}
+3  R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} {10,[S,D,T,B]}
+4  R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]}
+5  R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} {10,[S,D,T,B]}
+6  R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]}
+7  R!H ux {1,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]}
+8  R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]}
+9  R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]}
+10 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+Certain unsaturated versions of this strained tricyclic cause RMG
+to crash.
+""",
+)