Man pages for iqspr
Inverse Molecular Design

dpredTable of 372 SMILES with predicted internal energy E and...
engram_5kn-grams model learned from 5,000 SMILES from PubChem
ENgram-classExtended N-gram model for learning SMILES strings
Esmi-classExtend smi class
genENgramgenerate SMILES strings from extended N-gram model
gensmisTable of 372 SMILES with associated QSPRScore
get_descriptorget a descriptor (fingerprints and/or CDK physical...
get_descriptorsget a list of the available descriptors types
get_linearBayesget the computation of parameters issued from the training of...
get_Modelconstruct a given regression model thanks to a training set
get_Model_paramsget a list of default parameters for a given regression...
get_Modelsget a list of the implemented regression algorithms
get_targetzoneget a targeted zone
predictionsList of predictions associated to the internal energy E and...
predinitTable of predicted internal energy E and HOMO-LUMO gap for...
qspr.dataTable of 16,674 SMILES with associated internal energy E and...
QSPRpred-classQSPRpred class
SmcChem-classSMILES generator
trainedSMIList of 5,000 SMILES used for training the n-grams model
use_linearBayesget the prediction from a Bayesian linear regression
use_Modelget the prediction from a given model
viewstrview 2D structures from SMILES string vector
iqspr documentation built on Aug. 1, 2017, 9:02 a.m.