Chem.EState.EState_VSA

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
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