QSPRpred class
SMILES generator
get a list of the available descriptors types
get the computation of parameters issued from the training of a Bayesian linear regression
Extended N-gram model for learning SMILES strings
Extend smi class
get the prediction from a Bayesian linear regression
view 2D structures from SMILES string vector
construct a given regression model thanks to a training set
get a list of default parameters for a given regression algorithm
get a list of the implemented regression algorithms
get a descriptor (fingerprints and/or CDK physical descriptors) from SMILES strings
Table of 372 SMILES with predicted internal energy E and HOMO-LUMO gap
n-grams model learned from 5,000 SMILES from PubChem
Table of predicted internal energy E and HOMO-LUMO gap for the phenol
generate SMILES strings from extended N-gram model
Table of 372 SMILES with associated QSPRScore
get a targeted zone
List of predictions associated to the internal energy E and HOMO-LUMO gap
of 500 SMILES
List of 5,000 SMILES used for training the n-grams model
get the prediction from a given model
Table of 16,674 SMILES with associated internal energy E and HOMO-LUMO gap