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 Ngram 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 InverseQSPR model. This class has ENgram and QSPRpred class objects inside. The generator is implemented by the Sequential Monte Carlo sampler.
Package details 


Author  Hisaki Ikebata 
Date of publication  20170424 06:02:52 UTC 
Maintainer  Ryo Yoshida <yoshidar@ism.ac.jp> 
License  Artistic2.0 
Version  1.1 
Package repository  View on CRAN 
Installation 
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