#!/usr/bin/env python
# encoding: utf-8

name = "Non Atom Centered Platts Groups"
shortDesc = u""
longDesc = u"""

"""
entry(
    index = -3,
    label = "R",
    group = 
"""
1 * R u0
""",
    solute = None,
    shortDesc = u"""""",
    longDesc = 
u"""

""",
)

entry(
    index = -2,
    label = "CO",
    group = 
"""
1 * CO u0
""",
    solute = None,
    shortDesc = u"""""",
    longDesc = 
u"""

""",
)

entry(
    index = 1,
    label = "Oss(CdsOd)",
    group = 
"""
1 * CO                         u0 {2,S} {3,S} {4,D}
2   O2s                         u0 {1,S} {5,S}
3   [Cs,Cd,Cdd,Ct,Cb,Cbf,CO,H] u0 {1,S}
4   O2d                         u0 {1,D}
5   R!H                        u0 {2,S}
""",
    solute = SoluteData(
        S = -0.225,
        B = -0.206,
        E = -0.113,
        L = -0.39,
        A = 0,
    ),
    shortDesc = u"""Platts fragment 43 non-cyclic ester""",
    longDesc = 
u"""

""",
)

entry(
    index = 15,
    label = "Lac",
    group = "OR{Lac3, Lac4, Lac5, Lac6}",
    solute = SoluteData(
        S = 0.36,
        B = -0.214,
        E = 0,
        L = 0.406,
        A = 0,
    ),
    shortDesc = u"""Platts group 44 lactone""",
    longDesc = 
u"""

""",
)

entry(
    index = 16,
    label = "Lac3",
    group = 
"""
1   O2d  u0 {2,D}
2 * CO  u0 {1,D} {3,S} {4,S}
3   O2s  u0 {2,S} {4,S}
4   R!H u0 {2,S} {3,S}
""",
    solute = None,
    shortDesc = u"""lactone, 3 membered ring""",
    longDesc = 
u"""

""",
)

entry(
    index = 17,
    label = "Lac4",
    group = 
"""
1   O2d  u0 {2,D}
2 * CO  u0 {1,D} {3,S} {5,S}
3   O2s  u0 {2,S} {4,S}
4   R!H u0 {3,S} {5,S}
5   R!H u0 {2,S} {4,S}
""",
    solute = None,
    shortDesc = u"""lactone, 4 membered ring""",
    longDesc = 
u"""

""",
)

entry(
    index = 18,
    label = "Lac5",
    group = 
"""
1   O2d  u0 {2,D}
2 * CO  u0 {1,D} {3,S} {6,S}
3   O2s  u0 {2,S} {4,S}
4   R!H u0 {3,S} {5,S}
5   R!H u0 {4,S} {6,S}
6   R!H u0 {2,S} {5,S}
""",
    solute = None,
    shortDesc = u"""lactone, 5 membered ring""",
    longDesc = 
u"""

""",
)

entry(
    index = 19,
    label = "Lac6",
    group = 
"""
1   O2d  u0 {2,D}
2 * CO  u0 {1,D} {3,S} {7,S}
3   O2s  u0 {2,S} {4,S}
4   R!H u0 {3,S} {5,S}
5   R!H u0 {4,S} {6,S}
6   R!H u0 {5,S} {7,S}
7   R!H u0 {2,S} {6,S}
""",
    solute = None,
    shortDesc = u"""lactone, 6 membered ring""",
    longDesc = 
u"""

""",
)

entry(
    index = 2,
    label = "Oss(CdsOd)Oss",
    group = 
"""
1 * CO  u0 {2,S} {3,S} {4,D}
2   O2s  u0 {1,S} {5,S}
3   O2s  u0 {1,S} {6,S}
4   O2d  u0 {1,D}
5   R!H u0 {2,S}
6   R!H u0 {3,S}
""",
    solute = SoluteData(
        S = -0.19,
        B = -0.267,
        E = 0,
        L = 0,
        A = 0,
    ),
    shortDesc = u"""Platts fragment 46 carbonate""",
    longDesc = 
u"""

""",
)

entry(
    index = 3,
    label = "OssH(CdsOd)",
    group = 
"""
1 * CO                         u0 {2,S} {3,S} {4,D}
2   O2s                         u0 {1,S} {5,S}
3   [Cs,Cd,Cdd,Ct,Cb,Cbf,CO,H] u0 {1,S}
4   O2d                         u0 {1,D}
5   H                          u0 {2,S}
""",
    solute = SoluteData(
        S = -0.412,
        B = -0.308,
        E = -0.192,
        L = -0.369,
        A = 0.243,
    ),
    shortDesc = u"""Platts fragment 47 carboxylic acid""",
    longDesc = 
u"""

""",
)

entry(
    index = 5,
    label = "Cd(O2d)Cd=CdCd(O2d)",
    group = 
"""
1  * CO u0 {2,D} {3,S} {4,S}
2    O2d u0 {1,D}
3    Cd u0 {1,S} {5,S} {6,D}
4    R  u0 {1,S}
5    R  u0 {3,S}
6    Cd u0 {3,D} {7,S} {8,S}
7    R  u0 {6,S}
8    CO u0 {6,S} {9,S} {10,D}
9    R  u0 {8,S}
10   O2d u0 {8,D}
""",
    solute = SoluteData(
        S = -0.2055,
        B = -0.0255,
        E = 0,
        L = 0,
        A = 0,
    ),
    shortDesc = u"""Platts fragment 55 quinone""",
    longDesc = 
u"""

""",
)

entry(
    index = 20,
    label = "Cd(O2d)N",
    group = 
"""
1 * CO        u0 {2,D} {3,S}
2   O2d        u0 {1,D}
3   [N3s,N3d] u0 {1,S}
""",
    solute = SoluteData(
        S = 0.175,
        B = -0.287,
        E = 0.0,
        L = 0.603,
        A = 0.0,
    ),
    shortDesc = u"""Platts group 49 noncyclic aliphatic amide""",
    longDesc = 
u"""

""",
)

entry(
    index = 21,
    label = "Lactam",
    group = "OR{Lactam4, Lactam5, Lactam6, Lactam7}",
    solute = SoluteData(
        S = -0.1,
        B = -0.231,
        E = 0.061,
        L = 0.583,
        A = 0,
    ),
    shortDesc = u"""Platts group 50 lactam""",
    longDesc = 
u"""

""",
)

entry(
    index = 22,
    label = "Lactam4",
    group = 
"""
1   O2d u0 {2,D}
2 * CO u0 {1,D} {3,S} {5,S}
3   N  u0 {2,S} {4,S}
4   Cs u0 {3,S} {5,S}
5   Cs u0 {2,S} {4,S}
""",
    solute = None,
    shortDesc = u"""lactam, 4 membered ring""",
    longDesc = 
u"""

""",
)

entry(
    index = 23,
    label = "Lactam5",
    group = 
"""
1   O2d u0 {2,D}
2 * CO u0 {1,D} {3,S} {6,S}
3   N  u0 {2,S} {4,S}
4   Cs u0 {3,S} {5,S}
5   Cs u0 {4,S} {6,S}
6   Cs u0 {2,S} {5,S}
""",
    solute = None,
    shortDesc = u"""lactam, 5 membered ring""",
    longDesc = 
u"""

""",
)

entry(
    index = 24,
    label = "Lactam6",
    group = 
"""
1   O2d u0 {2,D}
2 * CO u0 {1,D} {3,S} {7,S}
3   N  u0 {2,S} {4,S}
4   Cs u0 {3,S} {5,S}
5   Cs u0 {4,S} {6,S}
6   Cs u0 {5,S} {7,S}
7   Cs u0 {2,S} {6,S}
""",
    solute = None,
    shortDesc = u"""lactam, 6 membered ring""",
    longDesc = 
u"""

""",
)

entry(
    index = 25,
    label = "Lactam7",
    group = 
"""
1   O2d u0 {2,D}
2 * CO u0 {1,D} {3,S} {8,S}
3   N  u0 {2,S} {4,S}
4   Cs u0 {3,S} {5,S}
5   Cs u0 {4,S} {6,S}
6   Cs u0 {5,S} {7,S}
7   Cs u0 {6,S} {8,S}
8   Cs u0 {2,S} {7,S}
""",
    solute = None,
    shortDesc = u"""lactam, 7 membered ring""",
    longDesc = 
u"""

""",
)

entry(
    index = 27,
    label = "NCd(O2d)N",
    group = 
"""
1 * CO  u0 {2,D} {3,S} {4,S}
2   O2d  u0 {1,D}
3   N3s u0 {1,S}
4   N3s u0 {1,S}
""",
    solute = SoluteData(
        S = -0.553,
        B = -0.076,
        E = -0.11,
        L = 0.0,
        A = 0.0,
    ),
    shortDesc = u"""Platts group 52 urea""",
    longDesc = 
u"""

""",
)

entry(
    index = 28,
    label = "OsCd(O2d)N",
    group = 
"""
1 * CO  u0 {2,D} {3,S} {4,S}
2   O2d  u0 {1,D}
3   O2s  u0 {1,S}
4   N3s u0 {1,S}
""",
    solute = SoluteData(
        S = -0.588,
        B = -0.252,
        E = 0.0,
        L = 0.0,
        A = -0.105,
    ),
    shortDesc = u"""Platts group 53 carbamate (fragment 16 for A)""",
    longDesc = 
u"""

""",
)

entry(
    index = 29,
    label = "Cd(O2d)NCd(O2d)",
    group = 
"""
1 * CO  u0 {2,D} {3,S}
2   O2d  u0 {1,D}
3   N3s u0 {1,S} {4,S}
4   CO  u0 {3,S} {5,D}
5   O2d  u0 {4,D}
""",
    solute = SoluteData(
        S = -0.255,
        B = -0.074,
        E = 0.0,
        L = 0.0,
        A = 0.0,
    ),
    shortDesc = u"""Platts group 54 imide""",
    longDesc = 
u"""

""",
)

entry(
    index = 4,
    label = "Cs(OssH)Cs(OssH)",
    group = 
"""
1  * Cs u0 {2,S} {3,S} {4,S} {5,S}
2    R  u0 {1,S}
3    R  u0 {1,S}
4    O2s u0 {1,S} {6,S}
5    Cs u0 {1,S} {7,S} {8,S} {9,S}
6    H  u0 {4,S}
7    R  u0 {5,S}
8    R  u0 {5,S}
9    O2s u0 {5,S} {10,S}
10   H  u0 {9,S}
""",
    solute = SoluteData(
        S = 0.026,
        B = 0,
        E = -0.0215,
        L = 0.05,
        A = 0,
    ),
    shortDesc = u"""Platts fragment 68 1,2 diol""",
    longDesc = 
u"""

""",
)

entry(
    index = 6,
    label = "CbCsOssH",
    group = 
"""
1 * Cb u0 {2,S}
2   Cs u0 {1,S} {3,S}
3   O2s u0 {2,S} {4,S}
4   H  u0 {3,S}
""",
    solute = SoluteData(
        S = 0,
        B = 0.131,
        E = 0,
        L = -0.145,
        A = 0,
    ),
    shortDesc = u"""Platts fragment 79 benzyl alcohol""",
    longDesc = 
u"""

""",
)

entry(
    index = 8,
    label = "OssH",
    group = 
"""
1 * O2s                 u0 {2,S} {3,S}
2   H                  u0 {1,S}
3   [Cs,Cd,Ct,CO,O2s,H] u0 {1,S}
""",
    solute = SoluteData(
        S = 0,
        B = 0,
        E = 0,
        L = 0,
        A = 0.345,
    ),
    shortDesc = u"""-OH (connected to aliphatic) correction for A""",
    longDesc = 
u"""

""",
)

entry(
    index = 7,
    label = "phenol",
    group = 
"""
1 * O2s       u0 {2,S} {3,S}
2   H        u0 {1,S}
3   [Cb,Cbf] u0 {1,S}
""",
    solute = SoluteData(
        S = 0,
        B = 0,
        E = 0,
        L = 0,
        A = 0.543,
    ),
    shortDesc = u"""phenol correction for A""",
    longDesc = 
u"""

""",
)

entry(
    index = 9,
    label = "OxRing",
    group = "OR{OxR3, OxR4, OxR5, OxR6, OxR7}",
    solute = SoluteData(
        S = 0,
        B = 0.12,
        E = -0.001,
        L = -0.001,
        A = 0,
    ),
    shortDesc = u"""Correction for an Oss group in a ring""",
    longDesc = 
u"""

""",
)

entry(
    index = 10,
    label = "OxR3",
    group = 
"""
1 * O2s  u0 {2,S} {3,S}
2   R!H u0 {1,S} {3,[S,D,B]}
3   R!H u0 {1,S} {2,[S,D,B]}
""",
    solute = None,
    shortDesc = u"""O in a 3 membered ring""",
    longDesc = 
u"""

""",
)

entry(
    index = 11,
    label = "OxR4",
    group = 
"""
1 * O2s  u0 {2,S} {4,S}
2   R!H u0 {1,S} {3,[S,D,B]}
3   R!H u0 {2,[S,D,B]} {4,[S,D,B]}
4   R!H u0 {1,S} {3,[S,D,B]}
""",
    solute = None,
    shortDesc = u"""O in a 4 membered ring""",
    longDesc = 
u"""

""",
)

entry(
    index = 12,
    label = "OxR5",
    group = 
"""
1 * O2s  u0 {2,S} {5,S}
2   R!H u0 {1,S} {3,[S,D,B]}
3   R!H u0 {2,[S,D,B]} {4,[S,D,B]}
4   R!H u0 {3,[S,D,B]} {5,[S,D,B]}
5   R!H u0 {1,S} {4,[S,D,B]}
""",
    solute = None,
    shortDesc = u"""O in a 5 membered ring""",
    longDesc = 
u"""

""",
)

entry(
    index = 13,
    label = "OxR6",
    group = 
"""
1 * O2s  u0 {2,S} {6,S}
2   R!H u0 {1,S} {3,[S,D,B]}
3   R!H u0 {2,[S,D,B]} {4,[S,D,B]}
4   R!H u0 {3,[S,D,B]} {5,[S,D,B]}
5   R!H u0 {4,[S,D,B]} {6,[S,D,B]}
6   R!H u0 {1,S} {5,[S,D,B]}
""",
    solute = None,
    shortDesc = u"""O in a 6 membered ring""",
    longDesc = 
u"""

""",
)

entry(
    index = 14,
    label = "OxR7",
    group = 
"""
1 * O2s  u0 {2,S} {7,S}
2   R!H u0 {1,S} {3,[S,D,B]}
3   R!H u0 {2,[S,D,B]} {4,[S,D,B]}
4   R!H u0 {3,[S,D,B]} {5,[S,D,B]}
5   R!H u0 {4,[S,D,B]} {6,[S,D,B]}
6   R!H u0 {5,[S,D,B]} {7,[S,D,B]}
7   R!H u0 {1,S} {6,[S,D,B]}
""",
    solute = None,
    shortDesc = u"""O in a 7 membered ring""",
    longDesc = 
u"""

""",
)

entry(
    index = 26,
    label = "SdOdOdN",
    group = 
"""
1 * S6dd u0 {2,D} {3,D} {4,S}
2   O2d   u0 {1,D}
3   O2d   u0 {1,D}
4   N    u0 {1,S}
""",
    solute = SoluteData(
        S = -0.569,
        B = -0.446,
        E = -0.111,
        L = 0.0,
        A = 0.356,
    ),
    shortDesc = u"""Platts group 51 sulfonamide -S(O)(O)N- (and fragment 13 for A)""",
    longDesc = 
u"""

""",
)

entry(
    index = 30,
    label = "N3sH2-benz",
    group = 
"""
1 * N3s u0 {2,S} {3,S} {4,S}
2   H   u0 {1,S}
3   H   u0 {1,S}
4   Cb  u0 {1,S} {5,B} {9,B}
5   Cb  u0 {4,B} {6,B}
6   Cb  u0 {5,B} {7,B}
7   Cb  u0 {6,B} {8,B}
8   Cb  u0 {7,B} {9,B}
9   Cb  u0 {4,B} {8,B}
""",
    solute = SoluteData(
        S = 0.0,
        B = 0.0,
        E = 0.0,
        L = 0.0,
        A = 0.247,
    ),
    shortDesc = u"""aniline correction for A (fragment 4)""",
    longDesc = 
u"""

""",
)

entry(
    index = 31,
    label = "Cd(O2d)NH2",
    group = 
"""
1 * N3s u0 {2,S} {3,S} {4,S}
2   H   u0 {1,S}
3   H   u0 {1,S}
4   CO  u0 {1,S} {5,D}
5   O2d  u0 {4,D}
""",
    solute = SoluteData(
        S = 0.0,
        B = 0.0,
        E = 0.0,
        L = 0.0,
        A = 0.275,
    ),
    shortDesc = u"""primary amide correction for A (fragment 10)""",
    longDesc = 
u"""

""",
)

entry(
    index = 32,
    label = "Cd(O2d)NHR",
    group = 
"""
1 * N3s u0 {2,S} {3,S} {4,S}
2   H   u0 {1,S}
3   R!H u0 {1,S}
4   CO  u0 {1,S} {5,D}
5   O2d  u0 {4,D}
""",
    solute = SoluteData(
        S = 0.0,
        B = 0.0,
        E = 0.0,
        L = 0.0,
        A = 0.281,
    ),
    shortDesc = u"""secondary amide correction for A (fragment 11)""",
    longDesc = 
u"""

""",
)

entry(
    index = 33,
    label = "Cd(O2d)NH-arom",
    group = 
"""
1 * N3s      u0 {2,S} {3,S} {4,S}
2   H        u0 {1,S}
3   [Cb,N3b] u0 {1,S}
4   CO       u0 {1,S} {5,D}
5   O2d       u0 {4,D}
""",
    solute = SoluteData(
        S = 0.0,
        B = 0.0,
        E = 0.0,
        L = 0.0,
        A = -0.091,
    ),
    shortDesc = u"""aromatic amide correction for A (fragment 12)""",
    longDesc = 
u"""

""",
)

entry(
    index = 34,
    label = "N3sHCd(O2d)N3sH",
    group = 
"""
1 * N3s u0 {2,S} {3,S}
2   H   u0 {1,S}
3   CO  u0 {1,S} {4,D} {5,S}
4   O2d  u0 {3,D}
5   N3s u0 {3,S} {6,S}
6   H   u0 {5,S}
""",
    solute = SoluteData(
        S = 0.0,
        B = 0.0,
        E = 0.0,
        L = 0.0,
        A = -0.0825,
    ),
    shortDesc = u"""urea correction for A (fragment 14)""",
    longDesc = 
u"""

""",
)

entry(
    index = 35,
    label = "N3sCd(O2d)N3sH",
    group = 
"""
1 * N3s u0 {2,S} {3,S} {7,S}
2   R!H u0 {1,S}
3   CO  u0 {1,S} {4,D} {5,S}
4   O2d  u0 {3,D}
5   N3s u0 {3,S} {6,S}
6   H   u0 {5,S}
7   R!H u0 {1,S}
""",
    solute = SoluteData(
        S = 0.0,
        B = 0.0,
        E = 0.0,
        L = 0.0,
        A = -0.119,
    ),
    shortDesc = u"""urea correction for A (fragment 15)""",
    longDesc = 
u"""

""",
)

entry(
    index = 36,
    label = "CdsNdNsNs",
    group = 
"""
1 * Cd  u0 {2,D} {3,S} {4,S}
2   N3d u0 {1,D} {5,S}
3   N3s u0 {1,S} {6,S} {7,S}
4   N3s u0 {1,S} {8,S} {9,S}
5   H   u0 {2,S}
6   H   u0 {3,S}
7   H   u0 {3,S}
8   H   u0 {4,S}
9   H   u0 {4,S}
""",
    solute = SoluteData(
        S = 0.0,
        B = 0.0,
        E = 0.0,
        L = 0.0,
        A = 0.17,
    ),
    shortDesc = u"""guanidine correction for A (fragment 17)""",
    longDesc = 
u"""

""",
)

tree(
"""
L1: R
    L2: CO
        L3: Lac
            L4: Lac3
            L4: Lac4
            L4: Lac5
            L4: Lac6
        L3: Oss(CdsOd)
        L3: Oss(CdsOd)Oss
        L3: OssH(CdsOd)
        L3: Cd(O2d)Cd=CdCd(O2d)
        L3: Lactam
            L4: Lactam4
            L4: Lactam5
            L4: Lactam6
            L4: Lactam7        
        L3: Cd(O2d)N
            L4: NCd(O2d)N
            L4: OsCd(O2d)N
            L4: Cd(O2d)NCd(O2d)
    L2: Cs(OssH)Cs(OssH)
    L2: CbCsOssH
    L2: OssH
    L2: phenol
    L2: OxRing
        L3: OxR3
        L3: OxR4
        L3: OxR5
        L3: OxR6
        L3: OxR7
    L2: N3sH2-benz
    L2: N3sHCd(O2d)N3sH
    L2: Cd(O2d)NH2
    L2: Cd(O2d)NHR
        L3: Cd(O2d)NH-arom
    L2: N3sCd(O2d)N3sH
    L2: CdsNdNsNs
    L2: SdOdOdN
"""
)

