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learning
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dockstring/dockstring
dockstring/dockstring PublicA Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
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tanimoto-random-features-neurips23
tanimoto-random-features-neurips23 PublicOfficial code to accompany the NeurIPS 2023 paper "Tanimoto Random Features for Scalable Molecular Machine Learning"
Python
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linux-setup
linux-setup PublicShell scripts to set up a new Linux computer the way I like it.
Shell
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