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Author:
Chandragupt Sharma
Summary:
High-Throughput Cross-Docking (NxM) — cross-dock massive ligand libraries against entire protein libraries via GNINA.
Latest version:
0.3.1
Required dependencies:
biopython
|
dimorphite-dl
|
gemmi
|
meeko
|
openmm
|
pandas
|
pdb-tools
|
pdb2pqr
|
pdbfixer
|
prolif
|
rdkit
|
requests
|
tqdm
|
typer
Optional dependencies:
pytest
|
pytest-cov
|
ruff
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