`install.packages('iqspr')`

32

2.3

MIT + file LICENSE

August 1st, 2017

QSPRpred-class

QSPRpred class

SmcChem-class

SMILES generator

get_descriptors

get a list of the available descriptors types

get_linearBayes

get the computation of parameters issued from the training of a Bayesian linear regression

ENgram-class

Extended N-gram model for learning SMILES strings

Esmi-class

Extend smi class

use_linearBayes

get the prediction from a Bayesian linear regression

viewstr

view 2D structures from SMILES string vector

get_Model

construct a given regression model thanks to a training set

get_Model_params

get a list of default parameters for a given regression algorithm

get_Models

get a list of the implemented regression algorithms

get_descriptor

get a descriptor (fingerprints and/or CDK physical descriptors) from SMILES strings

dpred

Table of 372 SMILES with predicted internal energy E and HOMO-LUMO gap

engram_5k

n-grams model learned from 5,000 SMILES from PubChem

predinit

Table of predicted internal energy E and HOMO-LUMO gap for the phenol

genENgram

generate SMILES strings from extended N-gram model

gensmis

Table of 372 SMILES with associated QSPRScore

get_targetzone

get a targeted zone

predictions

List of predictions associated to the internal energy E and HOMO-LUMO gap
of 500 SMILES

trainedSMI

List of 5,000 SMILES used for training the n-grams model

use_Model

get the prediction from a given model

qspr.data

Table of 16,674 SMILES with associated internal energy E and HOMO-LUMO gap