iqspr (version 1.0)

get_score: get QSPR scores for structures in the SmcChem object

Description

get QSPR scores for structures in the SmcChem object

Usage

get_score(smchem)

Arguments

smchem

SmcChem object

Examples

data(engram_5k) 
data(qsprpred_EG_5k)
smchem <- SmcChem$new(smis = rep("c1ccccc1O", 25), v_qsprpred=qsprpred_EG_5k,
                     v_engram=engram_5k,temp=3)
scores <- matrix(0, 25, 5)
for(i in 1:5){
smchem$smcexec(1)
scores[,i] <- get_score(smchem)
boxplot(scores)
}