qsprpred_EG_5k


QSPRpred object trained with 5000 SMILES strings and properties (Internal energy and HOMO-LUMO gap) dataset


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.

qsprpred_EG_5k: QSPRpred object trained with 5000 SMILES strings and properties (Internal energy and HOMO-LUMO gap) dataset

Description

Usage

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Examples