ap {ChemmineR} | R Documentation

## Return atom pair component of `AP/APset`

### Description

Returns atom pair component of objects of class `AP` or `APset` as list of vectors.

### Usage

    ap(x)

### Arguments

`x` | Object of class `AP` and `APset`

### Details

...

### Value

`List` | with one to many of following components:
`numeric` | atom pairs

### Author(s)

Thomas Girke

### References

Chen X and Reynolds CH (2002). "Performance of similarity measures in 2D fragment-based similarity searching: comparison of structural descriptors and similarity coefficients", J Chem Inf Comput Sci.

### See Also

Functions: `SDF2apcmp`, `apset2descdb`, `cmp.search`, `cmp.similarity`

### Examples

    ## Instance of SDFset class
    data(sdfsample)
    sdfset <- sdfsample[1:50]
    sdf <- sdfset[[1]]

    ## Compute atom pair library
    ap <- sdf2ap(sdf)
    (apset <- sdf2ap(sdfset))
    view(apset[1:4])

    ## Return main components of APset object
    cid(apset[1:4]) # compound IDs
    ap(apset[1:4]) # atom pair descriptors

    ## Return atom pairs in human readable format
    db.explain(apset[1])

[Package ChemmineR version 3.36.0 Index]