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.


Reference manual

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2.3 by Guillaume Lambard, a year ago

Browse source code at

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,

See at CRAN