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Cpt-Nemo/MolDocker_Refinement_Interface

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requirements.txt21 linesDownload Raw Back to root

1openmm[cuda12]2openff-amber-ff-ports @ git+https://github.com/openforcefield/openff-amber-ff-ports.git3openff-interchange @ git+https://github.com/openforcefield/openff-interchange.git4openff-models @ git+https://github.com/openforcefield/openff-models.git5openff-toolkit @ git+https://github.com/openforcefield/openff-toolkit.git6openff-units @ git+https://github.com/openforcefield/openff-units.git7openff-utilities @ git+https://github.com/openforcefield/openff-utilities.git8openforcefields @ git+https://github.com/openforcefield/openff-forcefields.git9openmmforcefields @ git+https://github.com/openmm/openmmforcefields.git10openmmtools @ git+https://github.com/choderalab/openmmtools.git11xmltodict12python-constraint13gradio==4.44.114rdkit15parmed16pint17cachetools18importlib-metadata19networkx20lxml21setuptools