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bslakmanbslakman
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Additions to the solvation thermo radical groups.
Radical groups were added for all Platts groups that have an A value, if they'd come about by saturating with H.
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‎input/solvation/groups/radical.py‎

Lines changed: 259 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -107,13 +107,272 @@
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""",
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)
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entry(
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index = 5,
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label = "N3s_rad",
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group =
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"""
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1 * N3s u1 p1
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""",
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solute = SoluteData(
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S = 0.0,
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B = 0.0,
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E = 0.0,
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L = 0.0,
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A = -0.087,
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),
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shortDesc = u"""""",
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longDesc =
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u"""
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""",
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)
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entry(
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index = 6,
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label = "N3_pyrrole",
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group =
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"""
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1 * N3s u1 p1 {2,S} {3,S}
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2 Cb u0 {1,S} {4,B}
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3 Cb u0 {1,S} {5,B}
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4 Cb u0 {2,B} {5,B}
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5 Cb u0 {3,B} {4,B}
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""",
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solute = SoluteData(
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S = 0.0,
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B = 0.0,
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E = 0.0,
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L = 0.0,
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A = -0.371,
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),
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shortDesc = u"""""",
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longDesc =
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u"""
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""",
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)
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entry(
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index = 7,
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label = "phenoxy",
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group =
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"""
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1 * O u1 p2 c0 {2,S}
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2 Cb u0 {1,S}
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""",
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solute = SoluteData(
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S = 0.0,
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B = 0.0,
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E = 0.0,
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L = 0.0,
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A = -0.543,
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),
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shortDesc = u"""""",
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longDesc =
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u"""
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""",
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)
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entry(
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index = 8,
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label = "N3_aniline",
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group =
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"""
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1 * N3s u1 p1 c0 {2,S} {3,S}
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2 H u0 p0 c0 {1,S}
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3 Cb u0 {1,S} {4,B} {5,B}
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4 Cb u0 {3,B} {6,B}
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5 Cb u0 {3,B} {7,B}
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6 Cb u0 {4,B} {8,B}
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7 Cb u0 {5,B} {8,B}
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8 Cb u0 {6,B} {7,B}
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""",
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solute = SoluteData(
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S = 0.0,
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B = 0.0,
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E = 0.0,
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L = 0.0,
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A = -0.247,
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),
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shortDesc = u"""""",
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longDesc =
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u"""
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""",
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)
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entry(
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index = 9,
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label = "N3_amide_pri",
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group =
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"""
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1 * N3s u1 p1 c0 {2,S} {3,S}
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2 H u0 p0 c0 {1,S}
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3 CO u0 {1,S} {4,D}
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4 O u0 p2 {3,D}
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""",
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solute = SoluteData(
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S = 0.0,
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B = 0.0,
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E = 0.0,
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L = 0.0,
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A = -0.275,
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),
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shortDesc = u"""""",
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longDesc =
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u"""
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""",
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)
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entry(
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index = 10,
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label = "N3_amide_sec",
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group =
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"""
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1 * N3s u1 p1 c0 {2,S} {3,S}
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2 R!H u0 {1,S}
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3 CO u0 {1,S} {4,D}
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4 O u0 p2 {3,D}
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""",
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solute = SoluteData(
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S = 0.0,
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B = 0.0,
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E = 0.0,
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L = 0.0,
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A = -0.281,
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),
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shortDesc = u"""""",
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longDesc =
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u"""
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""",
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)
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entry(
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index = 11,
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label = "N3_amide_aromatic",
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group =
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"""
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1 * N3s u1 p1 c0 {2,S} {3,S}
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2 [Cb,N3b] u0 {1,S}
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3 CO u0 {1,S} {4,D}
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4 O u0 p2 {3,D}
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""",
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solute = SoluteData(
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S = 0.0,
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B = 0.0,
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E = 0.0,
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L = 0.0,
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A = 0.091,
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),
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shortDesc = u"""""",
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longDesc =
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u"""
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""",
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)
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entry(
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index = 12,
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label = "N3_urea_pri",
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group =
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"""
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1 * N3s u1 p1 c0 {2,S} {3,S}
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2 R!H u0 p0 c0 {1,S}
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3 CO u0 {1,S} {4,D} {5,S}
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4 O u0 p2 {3,D}
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5 N3s u0 p1 {3,S} {6,S}
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6 H u0 p0 c0 {5,S}
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""",
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solute = SoluteData(
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S = 0.0,
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B = 0.0,
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E = 0.0,
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L = 0.0,
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A = 0.0825,
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),
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shortDesc = u"""""",
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longDesc =
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u"""
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""",
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)
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entry(
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index = 13,
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label = "N3_urea_sec",
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group =
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"""
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1 * N3s u1 p1 c0 {2,S} {3,S}
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2 R!H u0 p0 c0 {1,S}
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3 CO u0 {1,S} {4,D} {5,S}
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4 O u0 p2 {3,D}
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5 N3s u0 p1 {3,S} {6,S} {7,S}
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6 R!H u0 {5,S}
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7 R!H u0 {5,S}
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""",
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solute = SoluteData(
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S = 0.0,
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B = 0.0,
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E = 0.0,
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L = 0.0,
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A = 0.119,
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),
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shortDesc = u"""""",
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longDesc =
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u"""
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""",
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)
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entry(
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index = 14,
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label = "N3d_guanidine",
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group =
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"""
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1 Cd u0 {2,D} {3,S} {4,S}
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2 * N3d u1 {1,D}
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3 N3s u0 {1,S} {5,S} {6,S}
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4 N3s u0 {1,S} {7,S} {8,S}
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5 H u0 {3,S}
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6 H u0 {3,S}
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7 H u0 {4,S}
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8 H u0 {4,S}
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""",
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solute = SoluteData(
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S = 0.0,
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B = 0.0,
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E = 0.0,
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L = 0.0,
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A = -0.17
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),
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shortDesc = u"""""",
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longDesc =
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u"""
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""",
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)
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tree(
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"""
112360
L1: R_rad
113361
L2: O_rad
114362
L3: ROJ
115363
L4: RC(O)OJ
116364
L4: ROOJ
365+
L4: phenoxy
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L2: N3s_rad
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L3: N3_pyrrole
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L3: N3_aniline
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L3: N3_amide_pri
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L4: N3_urea_pri
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L3: N3_amide_sec
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L4: N3_urea_pri
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L4: N3_urea_sec
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L4: N3_amide_aromatic
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L2: N3d_guanidine
117376
"""
118377
)
119378

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