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
_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) | 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.`...``

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]