Enumeration of Functional Groups and Atom Neighbors

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Description

Returns frequency information of functional groups in molecules provided as SDF or SDFset objects. Alternatively, the function can return for each atom its atom/bond neighbor information.

Usage

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groups(x, groups = "fctgroup", type = "countMA")

Arguments

x

SDF or SDFset containers

groups

if groups="fctgroup", frequencies of functional groups are returned; if groups="neighbors", atom/bond neighbor information is returned.

type

if type="all", then the complete neighbor information is generated for each atom in a molecule; if type="count", the neighbors are enumerated in a list and if type="countMA", then the counts of atom neighbors or functional groups are returned in a frequency matrix.

Details

At this point this function is in an experimental stage.

Value

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Author(s)

Thomas Girke

References

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See Also

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Examples

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## Instances of SDFset class
data(sdfsample)
sdfset <- sdfsample

## Enumerate functional groups
groups(sdfset[1:20], groups="fctgroup", type="countMA") 

## Report atom/bond neighbors
groups(sdfset[1:4], groups="neighbors", type="countMA")
groups(sdfset[1:4], groups="neighbors", type="count")
groups(sdfset[1:4], groups="neighbors", type="all")

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