engram_5k

<p>ENgram object trained with 5000 SMILES strings</p>

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.

Ryo Yoshida

engram_5k: ENgram object trained with 5000 SMILES strings

Description

Usage

Arguments

Examples