Package Chem :: Package EState :: Module EState_VSA

Module EState_VSA

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

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)

source code

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)

source code

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)

source code

EState_VSA8(x, y=7)
EState VSA Descriptor 8 ( 2.05 <= x < 4.69)

source code

EState_VSA9(x, y=8)
EState VSA Descriptor 9 ( 4.69 <= x < 9.17)

source code

VSA_EState1(x, y=0)
VSA EState Descriptor 1 (-inf < x < 4.78)

source code

VSA_EState10(x, y=9)
VSA EState Descriptor 10 ( 11.00 <= x < inf)

source code

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)

source code

VSA_EState4(x, y=3)
VSA EState Descriptor 4 ( 5.41 <= x < 5.74)

source code

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)

source code

VSA_EState7(x, y=6)
VSA EState Descriptor 7 ( 6.07 <= x < 6.45)

source code

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....

name = 'EState_VSA11'

fn = None
These default EState bins were chosen using the PP3K solubility data set.

i = 10

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]

fn



These default EState bins were chosen using the PP3K solubility data
set.  An arbitrary number of bins (10) were selected and the
boundaries were selected to give an approximately equal number of
atoms per bin

Value:

None