Inverse Molecular Design

dpred | Table of 372 SMILES with predicted internal energy E and... |

engram_5k | n-grams model learned from 5,000 SMILES from PubChem |

ENgram-class | Extended N-gram model for learning SMILES strings |

Esmi-class | Extend smi class |

genENgram | generate SMILES strings from extended N-gram model |

gensmis | Table of 372 SMILES with associated QSPRScore |

get_descriptor | get a descriptor (fingerprints and/or CDK physical... |

get_descriptors | get a list of the available descriptors types |

get_linearBayes | get the computation of parameters issued from the training of... |

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... |

get_Models | get a list of the implemented regression algorithms |

get_targetzone | get a targeted zone |

predictions | List of predictions associated to the internal energy E and... |

predinit | Table of predicted internal energy E and HOMO-LUMO gap for... |

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

QSPRpred-class | QSPRpred class |

SmcChem-class | SMILES generator |

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

use_linearBayes | get the prediction from a Bayesian linear regression |

use_Model | get the prediction from a given model |

viewstr | view 2D structures from SMILES string vector |

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