Generate Chemical Strings (SMILES) with the Inverse QSPR Model

Documentation for package ‘iqspr’ version 1.0

iqspr-package	iqspr
ENgram	Extended N-gram model for leraning SMILES strings
ENgram-class	Extended N-gram model for leraning SMILES strings
engram_5k	ENgram object trained with 5000 SMILES strings
Esmi	Extend smi class
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 object
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	QSPRpredictor class
QSPRpred-class	QSPRpredictor class
qsprpred_EG_5k	QSPRpred object trained with 5000 SMILES strings and properties (Internal energy and HOMO-LUMO gap) dataset
SmcChem	SMC chemical generator class
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