iqspr (version 1.1)

get_hiscores: get chemical structures with high QSPR score from SmcChem object

Description

get chemical structures with high QSPR scores from the SmcChem object after excluding similar structures

Usage

get_hiscores(smchem, nsmi = 50, exsim = 0.8)

Arguments

smchem

SmcChem class object

nsmi

maximum number of SMILES strings obtained

exsim

excluding structures that are similar with already chosen structures in that the Tanimoto coefficient >= exsim

Examples

# NOT RUN {
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,10)
res <- get_hiscores(smchem, exsim=0.8)
viewstr(res[1:4, 1])

# }