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10 """ Definitions for 2D Pharmacophores from:
11 Gobbi and Poppinger, Biotech. Bioeng. _61_ 47-54 (1998)
12
13 """
14 from rdkit.Chem import ChemicalFeatures
15 from rdkit.Chem.Pharm2D.SigFactory import SigFactory
16
17 fdef = """
18 DefineFeature Hydrophobic [$([C;H2,H1](!=*)[C;H2,H1][C;H2,H1][$([C;H1,H2,H3]);!$(C=*)]),$(C([C;H2,H3])([C;H2,H3])[C;H2,H3])]
19 Family LH
20 Weights 1.0
21 EndFeature
22 DefineFeature Donor [$([N;!H0;v3]),$([N;!H0;+1;v4]),$([O,S;H1;+0]),$([n;H1;+0])]
23 Family HD
24 Weights 1.0
25 EndFeature
26 DefineFeature Acceptor [$([O,S;H1;v2]-[!$(*=[O,N,P,S])]),$([O,S;H0;v2]),$([O,S;-]),$([N&v3;H1,H2]-[!$(*=[O,N,P,S])]),$([N;v3;H0]),$([n,o,s;+0]),F]
27 Family HA
28 Weights 1.0
29 EndFeature
30 DefineFeature AromaticAttachment [$([a;D3](@*)(@*)*)]
31 Family AR
32 Weights 1.0
33 EndFeature
34 DefineFeature AliphaticAttachment [$([A;D3](@*)(@*)*)]
35 Family RR
36 Weights 1.0
37 EndFeature
38 DefineFeature UnusualAtom [!#1;!#6;!#7;!#8;!#9;!#16;!#17;!#35;!#53]
39 Family X
40 Weights 1.0
41 EndFeature
42 DefineFeature BasicGroup [$([N;H2&+0][$([C,a]);!$([C,a](=O))]),$([N;H1&+0]([$([C,a]);!$([C,a](=O))])[$([C,a]);!$([C,a](=O))]),$([N;H0&+0]([C;!$(C(=O))])([C;!$(C(=O))])[C;!$(C(=O))]),$([N,n;X2;+0])]
43 Family BG
44 Weights 1.0
45 EndFeature
46 DefineFeature AcidicGroup [$([C,S](=[O,S,P])-[O;H1])]
47 Family AG
48 Weights 1.0
49 EndFeature
50 """
51 defaultBins = [(2, 3), (3, 4), (4, 5), (5, 6), (6, 7), (7, 8), (8, 100)]
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62 _init()
63