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.


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install.packages("iqspr")

2.3 by Guillaume Lambard, 2 months ago


Browse source code at https://github.com/cran/iqspr


Authors: Guillaume Lambard [aut, cre], Hisaki Ikebata [cre], Ryo Yoshida [cre]


Documentation:   PDF Manual  


MIT + file LICENSE license


Imports methods, glmnet, kernlab, ranger, xgboost, doParallel, tictoc, ggplot2, gridExtra, rBayesianOptimization

Depends on fingerprint, rcdk

Suggests knitr, rmarkdown

System requirements: JAVA JDK 1.7 or higher for rcdk, OpenBabel (>= 2.3.1) with headers, http://openbabel.org


See at CRAN