Merge branch 'unimol_kinetics' of https://github.com/ReactionMechanis…

…mGenerator/RMG-database into unimol_kinetics # Conflicts: # input/kinetics/families/intra_substitutionS_cyclization/groups.py # input/kinetics/families/intra_substitutionS_isomerization/groups.py # testing/databaseTest.py
ReactionMechanismGenerator · Feb 21, 2017 · 15a5d75 · 15a5d75
2 parents eb7a305 + f1f42ee
commit 15a5d75
Show file tree

Hide file tree

Showing 18 changed files with 2,395 additions and 0 deletions.
diff --git a/input/kinetics/families/1,2_shiftS/groups.py b/input/kinetics/families/1,2_shiftS/groups.py
@@ -18,6 +18,8 @@
     ['LOSE_RADICAL', '*3', '1'],
 ])
 
+boundaryAtoms = ["*1", "*3"]
+
 entry(
     index = 1,
     label = "XSYJ",

diff --git a/input/kinetics/families/Birad_recombination/groups.py b/input/kinetics/families/Birad_recombination/groups.py
@@ -24,6 +24,8 @@
     kinetics = None,
 )
 
+boundaryAtoms = ["*1", "*2"]
+
 entry(
     index = 2,
     label = "Y_rad_out",

diff --git a/input/kinetics/families/Cyclic_Ether_Formation/groups.py b/input/kinetics/families/Cyclic_Ether_Formation/groups.py
@@ -18,6 +18,8 @@
     ['LOSE_RADICAL', '*1', '1'],
 ])
 
+boundaryAtoms = ["*1", "*2"]
+
 entry(
     index = 1,
     label = "RnOO",