Package: iqspr
Title: Inverse Molecular Design
Version: 2.3
Author: Guillaume Lambard [aut, cre],
        Hisaki Ikebata [cre],
        Ryo Yoshida [cre]
Maintainer: Guillaume Lambard <lambard@ism.ac.jp>
Description: Autonomous generation of novel organic compounds with target physicochemical properties 
 initially constrained by the user. This package has the ambition to become an unavoidable tool in the innovation of novel 
 materials and/or drugs with specific target properties. 
Depends: R (>= 3.3.3), fingerprint (>= 3.5.4), rcdk (>= 3.3.8)
Imports: methods, glmnet (>= 2.0-5), kernlab (>= 0.9-25), ranger (>=
        0.6.0), xgboost (>= 0.6-4), doParallel (>= 1.0.10), tictoc(>=
        1.0), ggplot2(>= 2.2.1), gridExtra(>= 2.2.1),
        rBayesianOptimization(>= 1.1.0)
License: MIT + file LICENSE
SystemRequirements: JAVA JDK 1.7 or higher for rcdk, OpenBabel (>=
        2.3.1) with headers, http://openbabel.org
Suggests: knitr, rmarkdown
Encoding: UTF-8
LazyData: true
RoxygenNote: 6.0.1.9000
NeedsCompilation: no
VignetteBuilder: knitr
Packaged: 2017-07-31 01:11:35 UTC; guillaumelambard
Repository: CRAN
Date/Publication: 2017-08-01 04:43:40 UTC
