Package rdkit :: Package Chem :: Package Pharm2D :: Module Gobbi_Pharm2D
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Module Gobbi_Pharm2D

source code

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 0x4697e10>