Package rdkit :: Package Chem :: Package EState :: Module EState_VSA
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Module EState_VSA

source code

Hybrid EState-VSA descriptors (like the MOE VSA descriptors)

Functions [hide private]
 
VSA_EState_(mol, bins=None, force=1)
*Internal Use Only*...
source code
 
EState_VSA_(mol, bins=None, force=1)
*Internal Use Only*...
source code
 
_InstallDescriptors() source code
Variables [hide private]
  vsaBins = [4.78, 5.00, 5.410, 5.740, 6.00, 6.07, 6.45, 7.00, 1...
  estateBins = [-0.390, 0.290, 0.717, 1.165, 1.540, 1.807, 2.05,...

Imports: numpy, EStateIndices_, VSAContribs_, bisect


Function Details [hide private]

VSA_EState_(mol, bins=None, force=1)

source code 
*Internal Use Only*
  

EState_VSA_(mol, bins=None, force=1)

source code 
*Internal Use Only*
  


Variables Details [hide private]

vsaBins

Value:
[4.78, 5.00, 5.410, 5.740, 6.00, 6.07, 6.45, 7.00, 11.0]

estateBins

Value:
[-0.390, 0.290, 0.717, 1.165, 1.540, 1.807, 2.05, 4.69, 9.17, 15.0]