ChemmineR (version 2.24.2)

ap: 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

Value

List

with one to many of following components:

numeric

atom pairs

Details

...

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])