QNPR descriptors
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These
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descriptors
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are
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used
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for
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QNPR
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(Quantitative
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Name
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Property
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Relationship)
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thus
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giving
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their
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name.
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The
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descriptors
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are
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derived
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directly
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from
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the
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compounds
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name
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or
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SMILES
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strings.
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For
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each
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molecule
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either
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canonical
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SMILES
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or
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IUPAC
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name
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are
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split
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into
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fragments
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of
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a
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specified
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length,
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which
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is
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determined
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by
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the
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configuration.
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All
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numbers
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are
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substituted
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with
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§
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symbol.
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Thus
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we
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will
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get
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for
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- CCC:
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- C
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- CC
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- and
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- CCC
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- as
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- descriptors
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- c1ccccc1:
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- c
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- §
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- c§
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- c§c
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- §cc
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- ccc
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- and
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- cc$
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- as
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- descriptors
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when
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using
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fragments
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of
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length
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1-3
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Parameters
Parameter | Effect | |
Fragments from to | Create string fragments with length from x to y | |
Minimum fragment count threshold | If there are not at least # occurences of the pattern in the whole dataset, filter the descriptor out | |
Type of fragments | Naming scheme (SMILES, IUPAC, ...) |
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