mordred.DetourMatrix module¶
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class
mordred.DetourMatrix.
DetourMatrix
(type='SpMax')[source]¶ Bases:
mordred.DetourMatrix.DetourMatrixBase
detour matrix descriptor.
Parameters: type (str) – Matrix aggregating methods -
as_argument
¶ argument representation of descriptor
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coord
¶ get 3D coordinate
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explicit_hydrogens
= False¶
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fail
(exception)¶ raise known exception and return missing value
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kekulize
= False¶
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mol
¶ get molecule
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require_3D
= False¶
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require_connected
= True¶
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rethrow_na
(exception)¶ treat any exceptions as known exception
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rethrow_zerodiv
()¶ treat zero div as known exception
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class
mordred.DetourMatrix.
DetourIndex
[source]¶ Bases:
mordred.DetourMatrix.DetourMatrixBase
detour index descriptor.
\[I_{\rm D} = \frac{1}{A} \sum^A_{i=1} \sum^A_{j=1} {\boldsymbol D}_{ij}\]where \(D\) is detour matrix, \(A\) is number of atoms.
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explicit_hydrogens
= False¶
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as_argument
¶ argument representation of descriptor
-
coord
¶ get 3D coordinate
-
fail
(exception)¶ raise known exception and return missing value
-
kekulize
= False¶
-
mol
¶ get molecule
-
require_3D
= False¶
-
require_connected
= True¶
-
rethrow_na
(exception)¶ treat any exceptions as known exception
-
rethrow_zerodiv
()¶ treat zero div as known exception
-