mcs2sdfset {fmcsR} | R Documentation

## Return MCS object as SDFset

### Description

Helper function to run `atomsubset` from `ChemmineR` library on MCS objects in order to obtain their results in `SDFset` format.

### Usage

    mcs2sdfset(x, ...)

### Arguments

`x` | Object of class `MCS`
`...` | Arguments to be passed to/from other methods.

### Details

Returns MCS data in form of a list containing two `SDFset` objects, one for the query and one for the target structure.

### Value

List with two `SDFset` objects.

### Note

...

### Author(s)

Thomas Girke

### References

...

### See Also

`fmcs`

### Examples

    library(fmcsR)
    data(sdfsample)
    sdfset <- sdfsample
    mcs <- fmcs(sdfset[[1]], sdfset[[2]], au=2, bu=1, matching.mode="aromatic")
    mcs2sdfset(x=mcs, type="new")
    mcs2sdfset(x=mcs, type="old")[[1]][[1]]
    plot(mcs2sdfset(x=mcs, type="new")[[1]][1])

[Package fmcsR version 1.30.0 Index]