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# Taken from Taylor et al., JCAMD, 26, 451-472 (2012), supporting information.
# 22 Donor SMARTS as 6th in paper is expanded to 2 because there's an
# error in the SMARTS as given - H is used as an explicit atom
# Similarly, the 17th donor in the paper (18th in this file) is incorrect
# SMARTS for much the same reason
[*;+;!H0] donor1
[NX4;!H0] donor2
[NX3;!H0]C(=[NX3;!H0])[NX3;!H0] donor3
[nX3;!H0]c([nX3;!H0])[nX3;!H0] donor4
[NX3;!H0]C=[NX3;!H0] donor5
[nX3;!H0]c[nX3;!H0] donor6
[B,C,N,P,S]=[NX3;!H0]-[B,c,C,n,N,O,F,P,S,Cl,Br,I] donor7
[B,C,N,P,S]=[NX3;!H0] donor8
a[nX3;!H0]a donor9
[O,S]=C[NX3;!H0] donor10
a-[NX3;!H0] donor11
[C,N,O,P,S]=[C,N,P,S]-[NX3;!H0] donor12
[C,N]#C-[NX3;!H0] donor13
[NX3;!H0] donor14
[NX2;!H0] donor15
[OX2;!H0] donor16
[SX2;!H0] donor17
[NX3]=[CX3;!H0] donor18
[nX3]-[CH] donor19
[nX3][cX3;!H0] donor20
N=[CX3;!H0]N donor21
n[cX3;!H0]n donor22
[CX2]#[CX2;!H0] donor23
[*-] acceptor1
[OX1][CX3]=[OX1] acceptor2
[oX1]~[cX3]~[oX1] acceptor3
[OX1][PX4](=O)[OX1] acceptor4
[oX1][pX4](~o)~o acceptor5
[OX1][PX4](=O) acceptor6
[oX1]~[pX4]~o acceptor7
[OX1][SX4](=O)=O acceptor8
[oX1][sX4](~o)~o acceptor9
c-[OX1] acceptor10
[CX4]-[OX1] acceptor11
[CX3]-[OX1] acceptor12
[OX2] acceptor13
[#6]~[NX3](~[#6])[OX1] acceptor14
# 2nd page of acceptors
[#6][NX4]([#6])([#6])[OX1] acceptor15
[OX2][SX4]([OX2])(=O)(=O) acceptor16
O=[SX4](=O)[NX2][B,#6,#7,O,F,P,S,Cl,Br,I] acceptor17
# extra one, bad H
O=[SX4](=O)[NX2;H] acceptor18
O=[SX4](=O)[NX3] acceptor19
[OX1]=S([#6])[#6] acceptor20
[OX1]S([#6])[#6] acceptor21
[OX1] acceptor22
[CX4][NX3;H2] acceptor23
[NX3][NX3;H2] acceptor24
[CX4][NX3;H1][CX4] acceptor25
[CX4][NX3;H1][NX3] acceptor26
[NX3][NX3;H1][NX3] acceptor27
[CX4][NX3;H1]O acceptor28
[CX4][NX3;H1][SX2] acceptor29
[NX3]([CX4])([CX4])[CX4] acceptor30
[NX3]([CX4])([CX4])[NX3] acceptor31
[NX3]([CX4])([NX3])[NX3] acceptor32
[NX3]([CX4])([CX4])[OX2] acceptor33
[NX3]([CX4])([CX4])[SX2] acceptor34
[NX3]([CX4])([CX4])[F,Cl,Br,I] acceptor35
[nX2] acceptor36
[B,c,C,n,N,O,F,P,S,Cl,Br,I]=[NX2][B,c,C,n,N,O,F,P,S,Cl,Br,I] acceptor37
# extra one, bad H
[B,c,C,n,N,O,F,P,S,Cl,Br,I]=[NX2;H] acceptor38
[B,c,C,n,N,O,F,P,S,Cl,Br,I][NX2][B,c,C,n,N,O,F,P,S,Cl,Br,I] acceptor39
# extra one, bad H
[B,c,C,n,N,O,F,P,S,Cl,Br,I][NX2;H] acceptor40
[CX2]#[NX1] acceptor41
c-[SX1] acceptor42
[CX4]-[SX1] acceptor43
[CX3]-[SX1] acceptor44
[NX3]C(=S)[NX3] acceptor45
# ones marked IGNORE from the paper
# there's an extra one owing to another erroneous H
[#6,#7]=[#6,#7]-[OR]-[#6,#7]=[#6,#7] not_acceptor1
[c,n]o[c,n] not_acceptor2
[#6,#7]=[#6,#7]-[OR]-[c,n] not_acceptor3
[#6,N]-O[CX3]=[O,S] not_acceptor4
# extra one
[OH][CX3]=[O,S] not_acceptor5
c-O-[CH3] not_acceptor6
C=C-O-[CH3] not_acceptor7
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