iqspr (version 2.3)

ENgram-class: Extended N-gram model for learning SMILES strings

Description

Extended N-gram model for learning SMILES strings

Methods

initialize(smis = NULL, order = NULL)

Initialize the extend N-gram model with SMILES strings smis and numeric value order

update_mat(data)

update the model with additional SMILES strings data

Examples

# NOT RUN {
data(trainedSMI)
data(engram_5k)  #same as run => engram <- ENgram$new(trainedSMI, order=10)
#-----arguments
#smis: character vector, SMILES string set for training an extended N-gram model
#order: numeric, value representing the maximum order in modified N-gram model
#-----arguments

# }