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Author:
Mario S. Valdés-Tresanco, Mario E. Valdés-Tresanco, Ernesto Moreno, Pedro A. Valiente
Summary:
AMDock — chemistry-focused virtual screening and docking desktop app built on the MolSuite orchestrator.
Latest version:
0.2.0
Required dependencies:
dimorphite-dl
|
gemmi
|
joblib
|
meeko
|
ms-components
|
ms-contactmap
|
ms-env
|
ms-flow
|
numpy
|
pandas
|
pyarrow
|
pydantic
|
pyqtgraph
|
pyside6
|
rdkit
|
scikit-learn
|
scipy
|
sqlalchemy
|
sqlmodel
|
vina
Optional dependencies:
amdockvs
|
bblean
|
jdk4py
|
openmm
|
pdbfixer
|
prody
|
typer
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