genENgram: generate SMILES strings from extended N-gram model

In iqspr: Inverse Molecular Design

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)
## End(Not run)

iqspr documentation built on Aug. 1, 2017, 9:02 a.m.