iqspr: Generate Chemical Strings (SMILES) with the Inverse QSPR Model
Version 1.1

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.

Getting started

Package details

AuthorHisaki Ikebata
Date of publication2017-04-24 06:02:52 UTC
MaintainerRyo Yoshida <>
Package repositoryView on CRAN
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iqspr documentation built on May 30, 2017, 7:09 a.m.