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oddt / oddt

Open Drug Discovery Toolkit
BSD 3-Clause "New" or "Revised" License
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Add the QuickVina docking engine #94

Closed diallobakary4 closed 3 years ago

diallobakary4 commented 5 years ago

Hello

Adding the QuickVina docking engine will be nice. It is already working by simply setting the path for the executable.

from oddt.virtualscreening import virtualscreening as vs
pipeline=vs(n_cpu=8)
pipeline.dock('autodock_vina', receptor, ligands, executable="/home/user/bin/qvina/bin/qvina-w")
mwojcikowski commented 4 years ago

Since there is really nothing we need to do on the coding side, I will add the list of compatible binaries to docs.

mwojcikowski commented 3 years ago

Added appropriate info to the docstrings