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coleygroup / molpal

active learning for accelerated high-throughput virtual screening
MIT License
159 stars 36 forks source link

fix deprecated pyscreener args #28

Closed davidegraff closed 2 years ago

davidegraff commented 2 years ago

bring the pyscreener args in the DockingObjective up-to-date

davidegraff commented 2 years ago

relates to https://github.com/coleygroup/pyscreener/issues/42