""" Gaffsmarts.txt
""" SMARTS patterns defining gaff atom types, part of:
"""
""" OEante:  AMBER force field and program atom-typing and
""" parameter generation.  Richard Dixon, Vertex Pharma
"""
""" Copyright (2010) Vertex Pharma.
"""    This software is distributed under the terms of the
"""    GNU General Public License
"""
[C;$(C=[O,S])] c
[C;$(C#[N,C,P]);!$(*a);!$(*[CX3]);!$(*[NX2]);!$(*[PX4])] c1
[C;$(C#[N,C,P]);$(*a),$(*[CX3]),$(*[NX2]),$(*[PX4])] cg
[CX3;!$(C=[O,S]);!$(*a);!$(*[CX3]);!$(*[NX2]);!$(*[PX4]);!$(*A#A)] c2
[CX3;$(*a);!$(*[CX3]);!$(C=[O,S])] cc
[CX3;$(*a);$(*[CX3]);!$(C=[O,S])] cc
[CX3;!$(*a);$(*[CX3]),$(*[NX2]),$(*[PX4]),$(*A#A);!$(C=[O,S])] ce
[CX4] c3
[c;!$(c-a)] ca
[c;$(c-a)] cp
[#1;$(*[CX4]([C,c,#1,P,p;+0])([C,c,#1,P,p;+0])[C,c,#1,P,p;+0])] hc
[#1;$(*[CX4]([C,c,#1,P,p;+0])([C,c,#1,P,p;+0])[!C;!c;!#1;!P;!p;+0])] h1
[#1;$(*[CX4]([C,c,#1,P,p;+0])([C,c,#1,P,p;+0])[!C;!c;!#1;!P;!p;-1])] h1
[#1;$(*[CX4]([C,c,#1,P,p;+0])([!C;!c;!#1;!P;!p;+0])[!C;!c;!#1;!P;!p;+0])] h2
[#1;$(*[CX4]([C,c,#1,P,p;+0])([!C;!c;!#1;!P;!p;-1])[!C;!c;!#1;!P;!p;+0])] h2
[#1;$(*[CX4]([C,c,#1,P,p;+0])([!C;!c;!#1;!P;!p;-1])[!C;!c;!#1;!P;!p;-1])] h2
[#1;$(*[CX4]([!C;!c;!#1;!P;!p;+0])([!C;!c;!#1;!P;!p;+0])[!C;!c;!#1;!P;!p;+0])] h3
[#1;$(*[CX4]([!C;!c;!#1;!P;!p;-1])([!C;!c;!#1;!P;!p;+0])[!C;!c;!#1;!P;!p;+0])] h3
[#1;$(*[CX4]([!C;!c;!#1;!P;!p;-1])([!C;!c;!#1;!P;!p;-1])[!C;!c;!#1;!P;!p;+0])] h3
[#1;$(*[CX4]([!C;!c;!#1;!P;!p;-1])([!C;!c;!#1;!P;!p;-1])[!C;!c;!#1;!P;!p;-1])] h3
[#1;$(*[cX3](~[C,c,#1,P,p])~[C,c,#1,P,p])] ha
[#1;$(*[CX3](~[C,c,#1,P,p])~[C,c,#1,P,p])] ha
[#1;$(*[CX3,cX3](~[C,c,#1,P,p])~[!C;!c;!#1;!P;!p])] h4
[#1;$(*[CX3,cX3](~[!C;!c;!#1;!P;!p])~[!C;!c;!#1;!P;!p])] h5
[#1;$(*[N,n])] hn
[#1;$(*[O;H1])] ho
[#1;$(*[O;H2])] hw
[#1;$(*[P,p])] hp
[#1;$(*S)] hs
[#1;$(*[C,c][A,a;+1])] hx
[F] f
[Cl] cl
[Br] br
[I] i
[N,n;$(*[C,c,S]=[O,S]);!$(*=[A,a])] n
[N;$(*#A)] n1
[NX2;!$(*a);!$(*[CX3]);!$(*[NX2]);!$(*[PX4])] n2
[NX2;$(*a),$(*[CX3]),$(*[NX2]),$(*[PX4])] ne
[NX3;!$(*a);!$(*A=A),$(*P=O)] n3
[NX4] n4
[nX3;!$(*[C,c]=[O,S])] na
[nX2;!$(*[C,c]=[O,S])] nb
[NX3;$(*a),$(*A=A);!$(*[P,S]=O);!$(*C=[O,S]);!$(*(~[O,o])~[O,o])] nh
[N,n;$(*(~[O,o])~[O,o])] no
[OX1] o
[OX2;H1] oh
[OX2;H0] os
[OX2;H2] ow
[PX2;!$(*c);!$(*[A,a]=[A,a]);!$(*A#A)] p2
[PX2;$(*c),$(*[A,a]=[A,a]),$(*A#A)] pe
[PX3;v3] p3
[PX3;v4;!$(*c);!$(*[A,a]=[A,a]);!$(*A#A)] p4
[PX3;v4,v5;$(*c),$(*[A,a]=[A,a]),$(*A#A)] px
[PX4;v5;!$(*c);!$(*[A,a]=[A,a]);!$(*A#A)] p5
[PX4;+1] p5
[PX5] p5
[PX4;v5;$(*c),$(*[A,a]=[A,a]),$(*A#A)] py
[p] pb
[SX1] s
[SX2;$(*=A)] s2
[SX3] s4
[SX4] s6
[SX2;H1;!$(*=A)] sh
[SX2;H0;!$(*=A)] ss