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.

Documentation

Manual: iqspr.pdf
Vignette: None available.

Maintainer: Hisaki Ikebata <ikebata.hisaki at ism.ac.jp>

Author(s): Hisaki Ikebata

Install package and any missing dependencies by running this line in your R console:

install.packages("iqspr")

Depends R (>= 2.10), rcdk
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Package iqspr
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Version 1.0
Published 2016-05-21
License Artistic-2.0
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SystemRequirements OpenBabel (>= 2.3.1) with headers. http://openbabel.org
NeedsCompilation no
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Package source iqspr_1.0.tar.gz