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
 
EState_VSA1(x, y=0)
EState VSA Descriptor 1 (-inf < x < -0.39)
source code
 
EState_VSA10(x, y=9)
EState VSA Descriptor 10 ( 9.17 <= x < 15.00)
source code
 
EState_VSA11(x, y=10)
EState VSA Descriptor 11 ( 15.00 <= x < inf)
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EState_VSA2(x, y=1)
EState VSA Descriptor 2 (-0.39 <= x < 0.29)
source code
 
EState_VSA3(x, y=2)
EState VSA Descriptor 3 ( 0.29 <= x < 0.72)
source code
 
EState_VSA4(x, y=3)
EState VSA Descriptor 4 ( 0.72 <= x < 1.17)
source code
 
EState_VSA5(x, y=4)
EState VSA Descriptor 5 ( 1.17 <= x < 1.54)
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EState_VSA6(x, y=5)
EState VSA Descriptor 6 ( 1.54 <= x < 1.81)
source code
 
EState_VSA7(x, y=6)
EState VSA Descriptor 7 ( 1.81 <= x < 2.05)
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EState_VSA8(x, y=7)
EState VSA Descriptor 8 ( 2.05 <= x < 4.69)
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EState_VSA9(x, y=8)
EState VSA Descriptor 9 ( 4.69 <= x < 9.17)
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VSA_EState1(x, y=0)
VSA EState Descriptor 1 (-inf < x < 4.78)
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VSA_EState10(x, y=9)
VSA EState Descriptor 10 ( 11.00 <= x < inf)
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VSA_EState2(x, y=1)
VSA EState Descriptor 2 ( 4.78 <= x < 5.00)
source code
 
VSA_EState3(x, y=2)
VSA EState Descriptor 3 ( 5.00 <= x < 5.41)
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VSA_EState4(x, y=3)
VSA EState Descriptor 4 ( 5.41 <= x < 5.74)
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VSA_EState5(x, y=4)
VSA EState Descriptor 5 ( 5.74 <= x < 6.00)
source code
 
VSA_EState6(x, y=5)
VSA EState Descriptor 6 ( 6.00 <= x < 6.07)
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VSA_EState7(x, y=6)
VSA EState Descriptor 7 ( 6.07 <= x < 6.45)
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VSA_EState8(x, y=7)
VSA EState Descriptor 8 ( 6.45 <= x < 7.00)
source code
 
VSA_EState9(x, y=8)
VSA EState Descriptor 9 ( 7.00 <= x < 11.00)
source code
Variables [hide private]
  vsaBins = [4.78, 5.0, 5.41, 5.74, 6.0, 6.07, 6.45, 7.0, 11.0]
  estateBins = [-0.39, 0.29, 0.717, 1.165, 1.54, 1.807, 2.05, 4....
  __package__ = 'rdkit.Chem.EState'

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]

estateBins

Value:
[-0.39, 0.29, 0.717, 1.165, 1.54, 1.807, 2.05, 4.69, 9.17, 15.0]