iqspr (version 1.1)

smcexec: modify chemical structures with SMC

Description

modify chemical structures with SMC

Usage

smcexec(smchem, niter, nsteps = 5, preorder = 0, nview = 0)

Arguments

smchem

SmcChem object

niter

number of iterations

nsteps

total number of letters extending and contracting in a iteration

preorder

probability for reordering SMILES

nview

number of structures shown after each iteration (if zero, structures are not shown)

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, niter=5, preorder=0, nview=4)
#if OpenBabel (>= 2.3.1) is installed, you can use reordering for better mixing as 
#smcexec(smchem, niter=100, preorder=0.2, nview=4)
#see http://openbabel.org
# }