Enhancing heteroatoms in RMG-database - #194

Closed

alongd wants to merge 61 commits into

Commits on Jul 5, 2017

Replaced Ss and Sd with S2s and S2d
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8601ece
Minor: filled in citation data in intra_H_migration training reactions
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1992dd6
Added the SOxNOx kinetic and thermo libraries
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6378231
Added the Low T SOxNOx sub-library
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926b11a
Added the Sulfur Glarborg-Bozzelli kinetic and thermo libraries
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79df70e
Added the Sulfur GlarborgMarshall kinetic and thermo libraries
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33e9c8c
Added the Sulfur GlarborgNS kinetic and thermo libraries
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2148a1d
Added the Sulfur GlarborgH2S kinetic and thermo libraries
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26690a3
Added the BurcatNS thermo library
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3dd3ceb
Added a training reaction to Disprop family
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5ce890b
Added training reactions to R_Addition_MultipleBond from SOxNOx library
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13ba645
Added training reactions to R_Recombination from SOxNOx library
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0bd8729
Added training reactions to H_Abstraction from SOxNOx library
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d445c39
Solvation sulfur-related thermo groups changes (abraham.py, nonacentered.py)
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9f790e4
Radical corrections for several sulfur oxygenated groups
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e22bdab
Sulfur/Oxygen Extension to Thermo GAV

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02a9954
Thermo GAV tree modifications so that adjacent sulfur atoms are matched to appropriate groups

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7a8dcca
Added sulfur groups to 1+2_Cycloaddition Family
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8bdf525
Added sulfur groups to 1,2-Birad_to_alkene Family
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9d93472
Added sulfur groups to 1,2_Insertion_carbene Family
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0e50b76
Added sulfur groups to 1,2_Insertion_CO Family
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a2e8cbc
Added sulfur groups to 1,2_shiftS Family
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c1ec4f0
Added sulfur groups to 1,3_Insertion_CO2 Family
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f0a290a
Added sulfur groups to 1,3_Insertion_ROR Family
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e36fe75
Added sulfur groups to 1,3_Insertion_RSR Family
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9aa185c
Added sulfur groups to 2+2_cycloaddition_CCO Family
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87dc6f6
Added sulfur groups to 2+2_cycloaddition_Cd Family
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9e4a485
Added sulfur groups to 2+2_cycloaddition_CO Family
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18c6d8c
Added the 2+2_cycloaddition_CS Family
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99ebad8
Additions to reccomended.py:
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ae9b10c
Added sulfur groups to Birad_R_Recombination Family
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d21a18f
Added sulfur groups to Birad_recombination Family
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681af4e
Added sulfur groups to CO_Disprop Family
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b6cc164
Added sulfur groups to Cyclic_Ether_Formation Family
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20a555f
Added the Cyclic_Thioether_Formation family
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34bec85
Added sulfur groups to Diels_alder_addition Family
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7407961
Added sulfur groups to Disproportionation Family
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a388321
Added sulfur groups to H_Abstraction Family
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b856469
Added sulfur groups to HO2_Elimination_from_PeroxyRadical Family
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cb2c7c0
Added sulfur groups to Intra_Disproportionation Family
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c4ba9d9
Added CH3NO2 group to intra_NO2_ONO_conversion Family
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86c16b2
Added sulfur groups to intra_OH_migration Family
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13b9140
Added sulfur groups to Intra_R_Add_Endocyclic Family
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27c2aa5
Added sulfur groups to Intra_R_Add_Exocyclic Family
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13ecb2e
Added sulfur groups to Intra_R_Add_ExoTetCyclic Family
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69d20a3
Added sulfur groups to Intra_RH_Add_Endocyclic Family
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61d64c6
Added sulfur groups to Intra_RH_Add_Exocyclic Family
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504219d
Added sulfur groups to intra_substitutionCS_cyclization Family
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a001782
Added sulfur groups to intra_substitutionCS_isomerization Family
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9c9d346
Added sulfur groups to intra_subsitutionS_cyclization Family
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d6aa641
Added sulfur groups to intra_substitutionS_isomerization Family
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6f70160
Added sulfur group to ketoenol Family
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06a9d44
Added sulfur groups to R_Addition_COm Family
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f693fce
Added sulfur groups to R_Addition_CSm Family
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f748cf8
Added sulfur groups to R_Recombination Family
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94b7587
Added sulfur groups to R_Addition_Multiple_Bond Family
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6ec6b2b
Added sulfur groups to Substitution_O Family
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b477e47
Added sulfur groups to Substitution_S Family
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864ab3b

Commits on Jul 6, 2017

Addition to SulfurGAV
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92a2d9c
Addition to radical corrections for SulfurGAV
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5c661d3

Commits on Jul 10, 2017

Further Additions to SulfurGAVs
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12168df