db.explain {ChemmineR}R Documentation

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 database from web
db <- cmp.parse("http://bioweb.ucr.edu/ChemMineV2/static/example_db.sdf")
# explain descriptor 1 of compound 1
db.explain(db$descdb[[1]][[1]])
# explain descriptor 1 to 10 of compound 1
db.explain(db$descdb[[1]][1:10])
# explain all descriptors of compound 1
db.explain(db$descdb[[1]])

[Package ChemmineR version 1.8.0 Index]