iqspr: Generate Chemical Strings (SMILES) with the Inverse QSPR Model

Generate chemical structures possibly satisfying desired properties using the inverse QSPR model. It has three reference classes. ENgram is a class for learning the grammar structure of existing chemical strings using an extended N-gram model. QSPRpred contains a simple Bayes regression model to predict properties from structures. SmcChem is a class of the generator of chemical strings from the Inverse-QSPR model. This class has ENgram and QSPRpred class objects inside. The generator is implemented by the Sequential Monte Carlo sampler.

Author
Hisaki Ikebata
Date of publication
2016-05-21 12:07:40
Maintainer
Hisaki Ikebata <ikebata.hisaki@ism.ac.jp>
License
Artistic-2.0
Version
1.0

View on CRAN

Man pages

engram_5k
ENgram object trained with 5000 SMILES strings
ENgram-class
Extended N-gram model for leraning SMILES strings
Esmi-class
Extend smi class
genENgram
generate SMILES strings from extended N-gram model
get_hiscores
get chemical structures with high QSPR score from SmcChem...
get_score
get QSPR scores for structures in the SmcChem object
get_smiles
get SMILES strings from the SmcChem object
iqspr
iqspr
predict
predict properties with forward QSPR model
qspr.data
sample dataset for QSPR modeling
QSPRpred-class
QSPRpredictor class
qsprpred_EG_5k
QSPRpred object trained with 5000 SMILES strings and...
SmcChem-class
SMC chemical generator class
smcexec
modify chemical structures with SMC
trainedSMI
sample dataset for learning with Extended N-gram model
viewstr
view 2D structures from SMILES string vector

Files in this package

iqspr
iqspr/tests
iqspr/tests/testthat
iqspr/tests/testthat/test-generate.R
iqspr/tests/test-all.R
iqspr/NAMESPACE
iqspr/data
iqspr/data/qsprpred_EG_5k.RData
iqspr/data/engram_5k.RData
iqspr/data/qspr.data.RData
iqspr/data/trainedSMI.RData
iqspr/data/datalist
iqspr/R
iqspr/R/ENgram.R
iqspr/R/viewstr.R
iqspr/R/smcexec.R
iqspr/R/Esmi.R
iqspr/R/iqspr.R
iqspr/R/predict.R
iqspr/R/QSPRpred.R
iqspr/R/get_score.R
iqspr/R/genENgram.R
iqspr/R/get_hiscores.R
iqspr/R/get_smiles.R
iqspr/R/SmcChem.R
iqspr/MD5
iqspr/DESCRIPTION
iqspr/man
iqspr/man/SmcChem-class.Rd
iqspr/man/iqspr.Rd
iqspr/man/viewstr.Rd
iqspr/man/ENgram-class.Rd
iqspr/man/QSPRpred-class.Rd
iqspr/man/engram_5k.Rd
iqspr/man/predict.Rd
iqspr/man/qsprpred_EG_5k.Rd
iqspr/man/genENgram.Rd
iqspr/man/Esmi-class.Rd
iqspr/man/get_hiscores.Rd
iqspr/man/get_smiles.Rd
iqspr/man/smcexec.Rd
iqspr/man/trainedSMI.Rd
iqspr/man/get_score.Rd
iqspr/man/qspr.data.Rd