DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
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Updated
Mar 16, 2023 - Python
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
pythonic interface to virtual screening software
📐 Symmetry-corrected RMSD in Python
A Consensus Docking Plugin for PyMOL
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.
Python package to facilitate the use of popular docking software
Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
Create customized voxel representations of protein-ligand complexes using GPU.
GPCRs modeling and docking with python
AlphaFold-based Protein Analysis Pipeline
OPUS-Rota5: A Highly Accurate Protein Side-chain Modeling Method with 3D-Unet and RotaFormer
Official Implementation of Compass
LaBOX: A Grid Box Calculation Tool for Molecular Docking
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.
The NRGsuite is a PyMOL plugin (GUI) for FlexAID
NRGsuite is a PyMOL plugin (GUI) for FlexAID
QSAR models and data used for MAO-A and MAO-B virtual screening.
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.
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