groups {ChemmineR} | R Documentation

## 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

    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

...

### Author(s)

Thomas Girke

### References

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### See Also

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### Examples

    ## 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")

[Package ChemmineR version 3.36.0 Index]