SDF2apcmp: 'SDF' to 'list' for AP generation

In ChemmineR: Cheminformatics Toolkit for R

Description

Returns SDF class as list containing the components for generating atom pair descriptors.

Usage

SDF2apcmp(SDF)

Arguments

SDF

SDF

Details

...

Value

list	with atom and bond components

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: sdf2ap, apset2descdb, cmp.search, cmp.similarity

Examples

## Instances of SDFset class
data(sdfsample)
sdf <- sdfsample[[1]]

## Return list 
cmp <- SDF2apcmp(sdf)

ChemmineR documentation built on Feb. 28, 2021, 2:02 a.m.