Database Label Fix#324
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…docyclic and Intra_R_Add_Exocyclic
Fixed database label issue for: Family = H_Abstraction, Species = NH3, NH2
Fixed database label issue for:
Family = H_Abstraction, Species = CH4, CH3
Fixed database label issue for:
Family = H_Abstraction, Species = H2O, OH
Fixed database label issue for:
Family = Disproportionation, Species = CH3
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Replaced by #337. |
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This PR fixed problematic database labels for H-Abstraction and disproportionation.
Suggest naming convention for future labeling in database
SpeciesName_ReactantProductFlagWithAtomLabel_(ExtraFlagForDistinguishing)
e.g. For H-Abstraction
CH3_r3
multiplicity 2
1 *3 C u1 p0 c0 {2,S} {3,S} {4,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
CH3_p1
multiplicity 2
1 *1 C u1 p0 c0 {2,S} {3,S} {4,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}