iqspr (version 1.0)

get_smiles: get SMILES strings from the SmcChem object

Description

get SMILES strings from the SmcChem object

Usage

get_smiles(smchem)

Arguments

smchem

SmcChem class object

Examples

data(engram_5k) 
data(qsprpred_EG_5k)
smchem <- SmcChem$new(smis = rep("c1ccccc1O", 25), v_qsprpred=qsprpred_EG_5k,
                     v_engram=engram_5k,temp=3)
smcexec(smchem, niter=5, preorder=0, nview=4)
get_smiles(smchem)