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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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0-9

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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§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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