groups: Enumeration of Functional Groups and Atom Neighbors

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")

Questions? Problems? Suggestions? or email at ian@mutexlabs.com.

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