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.

Version: 1.1
Depends: R (≥ 2.10), rcdk
Imports: methods
Suggests: testthat
Published: 2017-04-24
Author: Hisaki Ikebata
Maintainer: Ryo Yoshida <yoshidar at>
License: Artistic-2.0
NeedsCompilation: no
SystemRequirements: OpenBabel (>= 2.3.1) with headers.
CRAN checks: iqspr results


Reference manual: iqspr.pdf
Package source: iqspr_1.1.tar.gz
Windows binaries: r-devel:, r-release:, r-oldrel:
OS X El Capitan binaries: r-release: iqspr_1.1.tgz
OS X Mavericks binaries: r-oldrel: not available
Old sources: iqspr archive


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