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Unimol kinetics part2 #166

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Merged
nyee merged 10 commits into from
Feb 24, 2017
Merged

Unimol kinetics part2 #166

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dcc54bd
Add labels for backbone between end groups in Intra_Disproportionation
nyee Jan 6, 2017
e505ad6
Add backbones labels and standardized end groups for Birad_recombinat…
nyee Jan 6, 2017
cc56ccc
Add backbone labels for Cyclic_Ether_Formation
nyee Jan 10, 2017
8ea1707
Added tree to Cyclic_Ether_Formation so that it follows backbone;end;…
nyee Jan 10, 2017
7583fe3
Removed extra labels from Y_rad_intra end group of Cyclic_Ether_Forma…
nyee Jan 10, 2017
de37937
Standardized end groups on backbones to be general for Cyclic_Ether_F…
nyee Jan 10, 2017
401f62f
Reorganize intra_H_migration family backbones
mjohnson541 Feb 7, 2017
2bb397c
Fixes to Intra_RH_Add_Exocyclic family
mjohnson541 Feb 10, 2017
68dbdf9
Reorganization of the Ketoenol group
mjohnson541 Feb 10, 2017
cfd05a4
Add 'boundaryAtom' attribute to all unimolecular families
nyee Feb 19, 2017
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2 changes: 2 additions & 0 deletions input/kinetics/families/1,2_shiftS/groups.py
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Original file line number Diff line number Diff line change
Expand Up @@ -18,6 +18,8 @@
['LOSE_RADICAL', '*3', '1'],
])

boundaryAtoms = ["*1", "*3"]

entry(
index = 1,
label = "XSYJ",
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