Unimol kinetics by mjohnson541 · Pull Request #164 · ReactionMechanismGenerator/RMG-database

Add labels to backbone atoms of intra_OH_migration groups

nyee

committed

Made all backbone end subgraphs isomorphic to general end group Y_rad_out in intra_OH_migration

nyee

committed

Add labels for backbone between end groups in Intra_Disproportionation

nyee

committed

Add backbones labels and standardized end groups for Birad_recombination family

nyee

committed

Standardized use of rad_add_intra in backbones of Intra_RH_Add_Endocyclic

nyee

committed

Add backbone labels for Cyclic_Ether_Formation

nyee

committed

Added tree to Cyclic_Ether_Formation so that it follows backbone;end;end archetype

nyee

committed

Removed extra labels from Y_rad_intra end group of Cyclic_Ether_Formation

nyee

committed

Standardized end groups on backbones to be general for Cyclic_Ether_Formation

nyee

committed

Removed a top level OR end group and replaced it with its only child

nyee

committed

intra_H_migration database reorganization, too specific backbone groups changed, some backbone groups renamed

mjohnson541

authored and

nyee

committed

improve atomtyping and labeling in intrasubstitutionCS_cyclization

mjohnson541

authored and

nyee

committed

intra_substitutionCS_isomerization fixing, removed extraneous labels, fixed labels under CJ-3 and SJ-3

mjohnson541

authored and

nyee

committed

reorganization of intra_substitutionCS_cyclization removal of redundant branches, removal of redundant groups, general restructuring and simplification

mjohnson541

authored and

nyee

committed

reorganization of intra_substitutionCS_isomerization removal of redundant branches, removal of redundant groups, general restructuring and simplification

mjohnson541

authored and

nyee

committed

intra_substitutionS_cyclization, removed extraneous labels, changed 4 R!H’s to 4 R in the XSYJ tree to match S-RR

mjohnson541

authored and

nyee

committed

intra_substitutionS_isomerization fixes, removed extraneous labels, replaced R with R!H in S-RR to match XSR3J tree

mjohnson541

authored and

nyee

committed

reorganization of intra_substitutionS_isomerization removal of redundant branches, removal of redundant groups, general restructuring and simplification

mjohnson541

authored and

nyee

committed

Change top level node S-RR to use *2R!H in intra_substitutionS_cyclization

mjohnson541

authored and

nyee

committed

Added in Nitrogen to the 2 and 3 options in the backbone, eliminated the _D, _T, _CO subgroups that were really just changes in the multiplebond_intra tree

mjohnson541

authored and

nyee

committed

Intra_R_Add_ExoTetCyclic fixes, removed Cs/O entries related tot eh 2,3 end of the backbone and made remaining entries general enough to accommodate the component groups

mjohnson541

authored and

nyee

committed

Inra_R_Add_Endocyclic fixes, Generalized the doublebond_intra 2 and 3’s appropriately, eliminated unnecessary _D, _T and _CO groups that involved changes to the doublebond_intra section of the ba…

mjohnson541

authored and

nyee

committed

Intra_RH_Add_Exocyclic fixes, removed extraneous labels, removed all _D and _T backbone forms that restricted the doublebond_intra end group and suitably generalized the other backbone forms so tha…

mjohnson541

authored and

nyee

committed

Reorganization of the Ketoenol group

mjohnson541

authored and

nyee

committed

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Unimol kinetics#164

Unimol kinetics#164
mjohnson541 wants to merge 27 commits intomasterfrom
unimol_kinetics

Commits on Feb 17, 2017

Add labels to backbone atoms of intra_OH_migration groups

Made all backbone end subgraphs isomorphic to general end group Y_rad_out in intra_OH_migration

Add labels for backbone between end groups in Intra_Disproportionation

Add backbones labels and standardized end groups for Birad_recombination family

Standardized use of rad_add_intra in backbones of Intra_RH_Add_Endocyclic

Add backbone labels for Cyclic_Ether_Formation

Added tree to Cyclic_Ether_Formation so that it follows backbone;end;end archetype

Removed extra labels from Y_rad_intra end group of Cyclic_Ether_Formation

Standardized end groups on backbones to be general for Cyclic_Ether_Formation

Removed a top level OR end group and replaced it with its only child

intra_H_migration database reorganization, too specific backbone groups changed, some backbone groups renamed

improve atomtyping and labeling in intrasubstitutionCS_cyclization

intra_substitutionCS_isomerization fixing, removed extraneous labels, fixed labels under CJ-3 and SJ-3

reorganization of intra_substitutionCS_cyclization removal of redundant branches, removal of redundant groups, general restructuring and simplification

reorganization of intra_substitutionCS_isomerization removal of redundant branches, removal of redundant groups, general restructuring and simplification

intra_substitutionS_cyclization, removed extraneous labels, changed 4 R!H’s to 4 R in the XSYJ tree to match S-RR

intra_substitutionS_isomerization fixes, removed extraneous labels, replaced R with R!H in S-RR to match XSR3J tree

reorganization of intra_substitutionS_isomerization removal of redundant branches, removal of redundant groups, general restructuring and simplification

Change top level node S-RR to use *2R!H in intra_substitutionS_cyclization

Added in Nitrogen to the 2 and 3 options in the backbone, eliminated the _D, _T, _CO subgroups that were really just changes in the multiplebond_intra tree

Intra_R_Add_ExoTetCyclic fixes, removed Cs/O entries related tot eh 2,3 end of the backbone and made remaining entries general enough to accommodate the component groups

Inra_R_Add_Endocyclic fixes, Generalized the doublebond_intra 2 and 3’s appropriately, eliminated unnecessary _D, _T and _CO groups that involved changes to the doublebond_intra section of the ba…

Intra_RH_Add_Exocyclic fixes, removed extraneous labels, removed all _D and _T backbone forms that restricted the doublebond_intra end group and suitably generalized the other backbone forms so tha…

Reorganization of the Ketoenol group

Commits on Feb 19, 2017

Add 'boundaryAtom' attribute to all unimolecular families

addition of a database test for unimolecular groups having multiple trees, checks that end group labels are consistent throughout each end group tree, that the backbone has all labels present in th…

reorganization of the intra_substitutionS_cyclization group to meet tests after group formatting fixes, combination of redundant branches and minor restructuring, changes in generality