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

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.

Install the latest version of this package by entering the following in R:
install.packages("iqspr")
AuthorHisaki Ikebata
Date of publication2016-05-21 12:07:40
MaintainerHisaki Ikebata <ikebata.hisaki@ism.ac.jp>
LicenseArtistic-2.0
Version1.0

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