[feature] unidock tools add required dependencies

dptech-corp / Uni-Dock

Uni-Dock: a GPU-accelerated molecular docking program

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[feature] unidock tools add required dependencies #119

Closed Hong-Rui closed 5 months ago

Hong-Rui commented 5 months ago

update docker dependencies for unidock tools so that other PR can do pytest correctly

caic99 commented 5 months ago

@Hong-Rui This PR removed the mgltools in the Dockerfile of unidock_tools, failing the UTs. Would you add them back, or remove the outdated UTs? Thanks.