Package: iqspr
Type: Package
Title: Generate Chemical Strings (SMILES) with the Inverse QSPR Model
Version: 1.0
Date: 2016-5-21
Author: Hisaki Ikebata
Maintainer: Hisaki Ikebata <ikebata.hisaki@ism.ac.jp>
Description: 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. 
License: Artistic-2.0
SystemRequirements: OpenBabel (>= 2.3.1) with headers.
        http://openbabel.org
Suggests: testthat
Depends: R (>= 2.10), rcdk
Imports: methods
RoxygenNote: 5.0.1
NeedsCompilation: no
Packaged: 2016-05-21 09:36:32 UTC; hisaki
Repository: CRAN
Date/Publication: 2016-05-21 12:07:40
Built: R 3.3.2; ; 2016-12-02 02:31:47 UTC; windows
