iqspr (version 2.3)

genENgram: generate SMILES strings from extended N-gram model

Description

Generate SMILES strings from an extended N-gram model

Usage

genENgram(nsmis, engram, order, gentype = "ML", crange = c(5, 10))

Arguments

nsmis

is the number of SMILES strings to generate

engram

is an ENgram object

order

n in the ENgram model

gentype

is the type of the procedure used by the SMILES strings generator. For a Back-off procedure, use "ML" (by default), and for a Neaser-Nay smoothing procedure, use "KN".

crange

is the range of lengths, defined in a colum vector, required for the output SMILES strings (from 5 to 10 characters by default)

Examples

# NOT RUN {
data(engram_5k)
smiles <- genENgram(4, engram_5k, 10)
viewstr(smiles)
# }
# NOT RUN {
# }