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RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]

Denoptim ⭐ 31

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

Chemprop ⭐ 16

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

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