# Generate Chemical Strings (SMILES) with the Inverse QSPR Model

## Documentation for package ‘iqspr’ version 1.0

- DESCRIPTION file.

## Help Pages

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