db.explain: Explain an atom-pair descriptor or an array of atom-pair...

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

Explain an atom-pair descriptor or an array of atom-pair descriptors

Description

'db.explain' will take an atom-pair descriptor in numeric or a set of such descriptors, and interpret what they represent in a more human readable way.

Usage

db.explain(desc)

Arguments

desc	The descriptor or the array/vector of descriptors

Details

'desc' can be a single numeric giving a single descriptor or can be any container data type, such as vector or array, such that 'length(desc)' returns 2 or larger.

Value

Return a character vector describing the descriptors.

See Also

cmp.parse

Examples

## Load sample SD file
# data(sdfsample); sdfset <- sdfsample

## Generate atom pair descriptor database for searching
# apset <- sdf2ap(sdfset) 

## Loads same atom pair sample data set provided by library
data(apset) 
db <- apset

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

girke-lab/ChemmineR documentation built on July 28, 2023, 10:36 a.m.