iqspr: Inverse Molecular Design

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.

Version: 2.3
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)
Suggests: knitr, rmarkdown
Published: 2017-08-01
Author: Guillaume Lambard [aut, cre], Hisaki Ikebata [cre], Ryo Yoshida [cre]
Maintainer: Guillaume Lambard <lambard at>
License: MIT + file LICENSE
NeedsCompilation: no
SystemRequirements: JAVA JDK 1.7 or higher for rcdk, OpenBabel (>= 2.3.1) with headers,
CRAN checks: iqspr results


Reference manual: iqspr.pdf
Vignettes: Tutorial
Package source: iqspr_2.3.tar.gz
Windows binaries: r-devel:, r-release:, r-oldrel:
OS X El Capitan binaries: r-release: iqspr_2.3.tgz
OS X Mavericks binaries: r-oldrel: not available
Old sources: iqspr archive


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