trainedSMI


sample dataset for learning with Extended N-gram model
5000 SMILES strings are included.


datasets

Generate chemical structures possibly satisfying desired properties
using the inverse QSPR model. It has three reference classes. ENgram is a class for learning the grammar
structure of existing chemical strings using an extended N-gram model. QSPRpred contains
a simple Bayes regression model to predict properties from structures. SmcChem is a class of the generator of
chemical strings from the Inverse-QSPR model. This class has ENgram and QSPRpred class objects inside.
The generator is implemented by the Sequential Monte Carlo sampler.

trainedSMI: sample dataset for learning with Extended N-gram model

Description

Usage

Arguments

Examples