qspr.data


This is sample dataset for QSPR modeling.
The first column is SMILES strings, and the rest 4 columns are properties. 


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.

qspr.data: sample dataset for QSPR modeling

Description

Usage

Arguments

Examples