Package rdkit :: 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]

fdef = '\nDefineFeature Hydrophobic [$([C;H2,H1](!=*)[C;H2,H1]...

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

__package__ = 'rdkit.Chem.Pharm2D'

factory = <rdkit.Chem.Pharm2D.SigFactory.SigFactory object at ...

Imports: Chem, SigFactory, ChemicalFeatures

Variables Details

[hide private]

fdef

Value:

'''
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])]
  Family LH
  Weights 1.0
EndFeature
DefineFeature Donor [$([N;!H0;v3]),$([N;!H0;+1;v4]),$([O,S;H1;+0]),$([
n;H1;+0])]
...

defaultBins

Value:

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

factory

Value:

<rdkit.Chem.Pharm2D.SigFactory.SigFactory object at 0x7fd6ff0bf8d0>