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 ism.ac.jp> |
| License: | MIT + file LICENSE |
| NeedsCompilation: | no |
| SystemRequirements: | JAVA JDK 1.7 or higher for rcdk, OpenBabel (>= 2.3.1) with headers, http://openbabel.org |
| CRAN checks: | iqspr results |
| Reference manual: | iqspr.pdf |
| Vignettes: |
Tutorial |
| Package source: | iqspr_2.3.tar.gz |
| Windows binaries: | r-devel: iqspr_2.3.zip, r-release: iqspr_2.3.zip, r-oldrel: iqspr_2.3.zip |
| 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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