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mjohnson541nyee
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Intra_R_Add_ExoTetCyclic accessibility
-rearrangement of entries to meet accessibility tests, -eliminated radadd_cdsingle subtree -made radadd_intra_Ct viable by removing the extra Ct to allow connection to backbone
1 parent 07532da commit cca89f7

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Lines changed: 28 additions & 29 deletions

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  • input/kinetics/families/Intra_R_Add_ExoTetCyclic

input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py

Lines changed: 28 additions & 29 deletions
Original file line numberDiff line numberDiff line change
@@ -1641,8 +1641,7 @@
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label = "radadd_intra_Ct",
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group =
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"""
1644-
1 *1 Ct u1 {2,T}
1645-
2 Ct u0 {1,T}
1644+
1 *1 Ct u1
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""",
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kinetics = None,
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)
@@ -1713,50 +1712,50 @@
17131712
L3: R7_SBBS
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L1: multiplebond_intra
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L2: doublebond_intra
1716-
L3: doublebond_intra_2H
1717-
L4: doublebond_intra_2H_pri
1718-
L4: doublebond_intra_2H_secNd
1719-
L4: doublebond_intra_2H_secDe
1720-
L3: doublebond_intra_HNd
1721-
L4: doublebond_intra_HNd_pri
1722-
L4: doublebond_intra_HNd_secNd
1723-
L4: doublebond_intra_HNd_secDe
1724-
L3: doublebond_intra_HDe
1725-
L4: doublebond_intra_HDe_pri
1726-
L5: doublebond_intra_HCd_pri
1727-
L5: doublebond_intra_HCt_pri
1728-
L4: doublebond_intra_HDe_secNd
1729-
L4: doublebond_intra_HDe_secDe
17301715
L3: doublebond_intra_NdNd
1731-
L4: doublebond_intra_NdNd_pri
1732-
L4: doublebond_intra_NdNd_secNd
17331716
L4: doublebond_intra_NdNd_secDe
1717+
L4: doublebond_intra_NdNd_secNd
1718+
L4: doublebond_intra_NdNd_pri
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L3: doublebond_intra_NdDe
1720+
L4: doublebond_intra_NdDe_secDe
1721+
L4: doublebond_intra_NdDe_secNd
17351722
L4: doublebond_intra_NdDe_pri
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L5: doublebond_intra_NdCd_pri
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L5: doublebond_intra_NdCt_pri
1738-
L4: doublebond_intra_NdDe_secNd
1739-
L4: doublebond_intra_NdDe_secDe
17401725
L3: doublebond_intra_DeDe
1741-
L4: doublebond_intra_DeDe_pri
1742-
L4: doublebond_intra_DeDe_secNd
17431726
L4: doublebond_intra_DeDe_secDe
1727+
L4: doublebond_intra_DeDe_secNd
1728+
L4: doublebond_intra_DeDe_pri
1729+
L3: doublebond_intra_HDe
1730+
L4: doublebond_intra_HDe_secDe
1731+
L4: doublebond_intra_HDe_secNd
1732+
L4: doublebond_intra_HDe_pri
1733+
L5: doublebond_intra_HCd_pri
1734+
L5: doublebond_intra_HCt_pri
1735+
L3: doublebond_intra_HNd
1736+
L4: doublebond_intra_HNd_secDe
1737+
L4: doublebond_intra_HNd_secNd
1738+
L4: doublebond_intra_HNd_pri
1739+
L3: doublebond_intra_2H
1740+
L4: doublebond_intra_2H_secDe
1741+
L4: doublebond_intra_2H_secNd
1742+
L4: doublebond_intra_2H_pri
17441743
L2: carbonylbond_intra
1745-
L3: carbonylbond_intra_H
1746-
L3: carbonylbond_intra_Nd
17471744
L3: carbonylbond_intra_De
1745+
L3: carbonylbond_intra_Nd
1746+
L3: carbonylbond_intra_H
17481747
L1: radadd_intra
17491748
L2: radadd_intra_cs
1750-
L3: radadd_intra_cs2H
1751-
L3: radadd_intra_csHNd
1752-
L3: radadd_intra_csHDe
1753-
L4: radadd_intra_csHCd
1754-
L4: radadd_intra_csHCt
17551749
L3: radadd_intra_csNdNd
17561750
L3: radadd_intra_csNdDe
17571751
L4: radadd_intra_csNdCd
17581752
L4: radadd_intra_csNdCt
17591753
L3: radadd_intra_csDeDe
1754+
L3: radadd_intra_csHDe
1755+
L4: radadd_intra_csHCd
1756+
L4: radadd_intra_csHCt
1757+
L3: radadd_intra_csHNd
1758+
L3: radadd_intra_cs2H
17601759
L2: radadd_intra_O
17611760
L2: radadd_intra_Cb
17621761
L2: radadd_intra_cdsingle

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