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_LabuteHelper(mol,
includeHs=1,
force=0)
*Internal Use Only*
helper function for LabuteASA calculation
returns an array of atomic contributions to the ASA |
source code
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_pyLabuteHelper(mol,
includeHs=1,
force=0)
*Internal Use Only*
helper function for LabuteASA calculation
returns an array of atomic contributions to the ASA |
source code
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_pyTPSAContribs(mol,
verbose=False)
DEPRECATED: this has been reimplmented in C++
calculates atomic contributions to a molecules TPSA |
source code
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_pyTPSA(mol,
verbose=False)
DEPRECATED: this has been reimplmented in C++
calculates the polar surface area of a molecule based upon fragments |
source code
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PEOE_VSA1(x,
y=0)
MOE Charge VSA Descriptor 1 (-inf < x < -0.30) |
source code
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PEOE_VSA10(x,
y=9)
MOE Charge VSA Descriptor 10 ( 0.10 <= x < 0.15) |
source code
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PEOE_VSA11(x,
y=10)
MOE Charge VSA Descriptor 11 ( 0.15 <= x < 0.20) |
source code
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PEOE_VSA12(x,
y=11)
MOE Charge VSA Descriptor 12 ( 0.20 <= x < 0.25) |
source code
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PEOE_VSA13(x,
y=12)
MOE Charge VSA Descriptor 13 ( 0.25 <= x < 0.30) |
source code
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PEOE_VSA14(x,
y=13)
MOE Charge VSA Descriptor 14 ( 0.30 <= x < inf) |
source code
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PEOE_VSA2(x,
y=1)
MOE Charge VSA Descriptor 2 (-0.30 <= x < -0.25) |
source code
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PEOE_VSA3(x,
y=2)
MOE Charge VSA Descriptor 3 (-0.25 <= x < -0.20) |
source code
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PEOE_VSA4(x,
y=3)
MOE Charge VSA Descriptor 4 (-0.20 <= x < -0.15) |
source code
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PEOE_VSA5(x,
y=4)
MOE Charge VSA Descriptor 5 (-0.15 <= x < -0.10) |
source code
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PEOE_VSA6(x,
y=5)
MOE Charge VSA Descriptor 6 (-0.10 <= x < -0.05) |
source code
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PEOE_VSA7(x,
y=6)
MOE Charge VSA Descriptor 7 (-0.05 <= x < 0.00) |
source code
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PEOE_VSA8(x,
y=7)
MOE Charge VSA Descriptor 8 ( 0.00 <= x < 0.05) |
source code
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PEOE_VSA9(x,
y=8)
MOE Charge VSA Descriptor 9 ( 0.05 <= x < 0.10) |
source code
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SMR_VSA1(x,
y=0)
MOE MR VSA Descriptor 1 (-inf < x < 1.29) |
source code
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SMR_VSA10(x,
y=9)
MOE MR VSA Descriptor 10 ( 4.00 <= x < inf) |
source code
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SMR_VSA2(x,
y=1)
MOE MR VSA Descriptor 2 ( 1.29 <= x < 1.82) |
source code
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SMR_VSA3(x,
y=2)
MOE MR VSA Descriptor 3 ( 1.82 <= x < 2.24) |
source code
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SMR_VSA4(x,
y=3)
MOE MR VSA Descriptor 4 ( 2.24 <= x < 2.45) |
source code
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SMR_VSA5(x,
y=4)
MOE MR VSA Descriptor 5 ( 2.45 <= x < 2.75) |
source code
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SMR_VSA6(x,
y=5)
MOE MR VSA Descriptor 6 ( 2.75 <= x < 3.05) |
source code
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SMR_VSA7(x,
y=6)
MOE MR VSA Descriptor 7 ( 3.05 <= x < 3.63) |
source code
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SMR_VSA8(x,
y=7)
MOE MR VSA Descriptor 8 ( 3.63 <= x < 3.80) |
source code
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SMR_VSA9(x,
y=8)
MOE MR VSA Descriptor 9 ( 3.80 <= x < 4.00) |
source code
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SlogP_VSA1(x,
y=0)
MOE logP VSA Descriptor 1 (-inf < x < -0.40) |
source code
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SlogP_VSA10(x,
y=9)
MOE logP VSA Descriptor 10 ( 0.40 <= x < 0.50) |
source code
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SlogP_VSA11(x,
y=10)
MOE logP VSA Descriptor 11 ( 0.50 <= x < 0.60) |
source code
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SlogP_VSA12(x,
y=11)
MOE logP VSA Descriptor 12 ( 0.60 <= x < inf) |
source code
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SlogP_VSA2(x,
y=1)
MOE logP VSA Descriptor 2 (-0.40 <= x < -0.20) |
source code
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SlogP_VSA3(x,
y=2)
MOE logP VSA Descriptor 3 (-0.20 <= x < 0.00) |
source code
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SlogP_VSA4(x,
y=3)
MOE logP VSA Descriptor 4 ( 0.00 <= x < 0.10) |
source code
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SlogP_VSA5(x,
y=4)
MOE logP VSA Descriptor 5 ( 0.10 <= x < 0.15) |
source code
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SlogP_VSA6(x,
y=5)
MOE logP VSA Descriptor 6 ( 0.15 <= x < 0.20) |
source code
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SlogP_VSA7(x,
y=6)
MOE logP VSA Descriptor 7 ( 0.20 <= x < 0.25) |
source code
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SlogP_VSA8(x,
y=7)
MOE logP VSA Descriptor 8 ( 0.25 <= x < 0.30) |
source code
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SlogP_VSA9(x,
y=8)
MOE logP VSA Descriptor 9 ( 0.30 <= x < 0.40) |
source code
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radCol = 5
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bondScaleFacts = [ 0.1, 0, 0.2, 0.3]
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mrBins = [ 1.29, 1.82, 2.24, 2.45, 2.75, 3.05, 3.63, 3.8, 4.0]
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logpBins = [ -0.4, -0.2, 0, 0.1, 0.15, 0.2, 0.25, 0.3, 0.4, 0.5...
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chgBins = [ -0.3, -0.25, -0.2, -0.15, -0.1, -0.05, 0, 0.05, 0.1...
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__package__ = ' rdkit.Chem '
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