iqspr (2.3)

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Inverse Molecular Design.

http://cran.r-project.org/web/packages/iqspr

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.

Maintainer: Guillaume Lambard
Author(s): Guillaume Lambard [aut, cre], Hisaki Ikebata [cre], Ryo Yoshida [cre]

License: MIT + file LICENSE

Uses: doParallel, fingerprint, glmnet, kernlab, ranger, rcdk, xgboost, knitr, rmarkdown

Released about 1 month ago.


2 previous versions

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