pythonic interface to virtual screening software
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Updated
May 3, 2023 - Python
pythonic interface to virtual screening software
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
A Consensus Docking Plugin for PyMOL
The NRGsuite is a PyMOL plugin (GUI) for FlexAID
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
Python package to facilitate the use of popular docking software
📐 Symmetry-corrected RMSD in Python
AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.
AlphaFold-based Protein Analysis Pipeline
OPUS-Rota5: A Highly Accurate Protein Side-chain Modeling Method with 3D-Unet and RotaFormer
NRGsuite is a PyMOL plugin (GUI) for FlexAID
Create customized voxel representations of protein-ligand complexes using GPU.
This is a plugin for PyMol 2.x to use the vina/Autodock fork SMINA under Windows 10 or 11 with the wsl2 linux subsystem installed.
LaBOX: A Grid Box Calculation Tool for Molecular Docking
GPCRs modeling and docking with python
Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
Docking Factory is a tool to automate molecular docking runs on an HPC cluster using the Dask framework. DockingFactory provides unified way of running molecular docking with different software backends: AutoDock Vina, Smina, Qvina2, and rDock.
Software for preparing molecular structures, performing docking and analyzing molecular interactions
A Python-based library to perform IFD and MM/GBSA calculations on different targets using a polypharmacological approach.
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