Package Chem :: Package Pharm2D :: Module Gobbi_Pharm2D

Module Gobbi_Pharm2D

Definitions for 2D Pharmacophores from:
Gobbi and Poppinger, Biotech. Bioeng. _61_ 47-54 (1998)

Functions

[hide private]

_init()

source code

Variables

[hide private]

patts = {'AG': (<Chem.rdchem.Mol object at 0x8aaf9cc>, 'Acidic...

defaultBins = [(2, 3), (3, 4), (4, 5), (5, 6), (6, 7), (7, 8),...

factory = <Chem.Pharm2D.SigFactory.SigFactory object at 0x8ab5...

labels = ['BG', 'AG', 'RR', 'LH', 'AR', 'X', 'HA', 'HD']

Variables Details

[hide private]

patts

Value:

{'LH':('[$([C;H2,H1](!=*)[C;H2,H1][C;H2,H1][$([C;H1,H2,H3]);!$(C=*)]),
$(C([C;H2,H3])([C;H2,H3])[C;H2,H3])]', 'Hydrophobic group'), 'HD':('[$
([N;!H0;v3]),$([N;!H0;+1;v4]),$([O,S;H1;+0]),$([n;H1;+0])]', 'Hydrogen
 bond donor'), 'HA':('[$([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]),$([n,o,s;+0
]),F]', 'Hydrogen bond acceptor'), 'AR':('[$([a;D3](@*)(@*)*)]', 'Arom
atic Attachment Point'), 'RR':('[$([A;D3](@*)(@*)*)]', 'Aliphatic Atta
chment Point'), 'X':('[!#1;!#6;!#7;!#8;!#9;!#16;!#17;!#35;!#53]', 'Unu
...

defaultBins

Value:

[(2, 3), (3, 4), (4, 5), (5, 6), (6, 7), (7, 8), (8, 100)]

factory

Value:

<Chem.Pharm2D.SigFactory.SigFactory object at 0x8ab592c>