iqspr v2.3


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Inverse Molecular Design

Autonomous generation of novel organic compounds with target physicochemical properties initially constrained by the user. This package has the ambition to become an unavoidable tool in the innovation of novel materials and/or drugs with specific target properties.

Functions in iqspr

Name Description
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 Table of 16,674 SMILES with associated internal energy E and HOMO-LUMO gap
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License MIT + file LICENSE
SystemRequirements JAVA JDK 1.7 or higher for rcdk, OpenBabel (>= 2.3.1) with headers,
Encoding UTF-8
LazyData true
NeedsCompilation no
VignetteBuilder knitr
Packaged 2017-07-31 01:11:35 UTC; guillaumelambard
Repository CRAN
Date/Publication 2017-08-01 04:43:40 UTC

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