# 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 | |

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

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## Vignettes of iqspr

Name | ||

tutorial.Rmd | ||

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## Last month downloads

## Details

License | MIT + file LICENSE |

SystemRequirements | JAVA JDK 1.7 or higher for rcdk, OpenBabel (>= 2.3.1) with headers, http://openbabel.org |

Encoding | UTF-8 |

LazyData | true |

RoxygenNote | 6.0.1.9000 |

NeedsCompilation | no |

VignetteBuilder | knitr |

Packaged | 2017-07-31 01:11:35 UTC; guillaumelambard |

Repository | CRAN |

Date/Publication | 2017-08-01 04:43:40 UTC |

imports | doParallel (>= 1.0.10) , ggplot2 (>= 2.2.1) , glmnet (>= 2.0-5) , gridExtra (>= 2.2.1) , kernlab (>= 0.9-25) , methods , ranger (>= 0.6.0) , rBayesianOptimization (>= 1.1.0) , tictoc (>= 1.0) , xgboost (>= 0.6-4) |

depends | fingerprint (>= 3.5.4) , R (>= 3.3.3) , rcdk (>= 3.3.8) |

suggests | knitr , rmarkdown |

Contributors | Hisaki Ikebata, Guillaume Lambard, Ryo Yoshida |

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