GitHub topics: docking | Ecosyste.ms: Repos

quantaosun/Dock-MD-BPMD

Open-sourced. A cloud-based workflow to evaluate the confidence of a given docked pose with binding pose metadynamics

Language: Jupyter Notebook - Size: 611 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

gautammalik-git/AutoDockPipeline

Your one-stop solution for protein-ligand docking. This pipeline simplifies molecular docking, helping researchers study protein-ligand interactions efficiently. It offers clear instructions and customizable options for easy virtual screening. Simplify drug discovery, explore confidently!

Language: Python - Size: 58.6 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 3 - Forks: 0

azevedolab/SFSXplorer

Computational tool to explore the scoring fucntion space

Language: Python - Size: 40.5 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 3

muntisa/muntisa.github.io

Language: HTML - Size: 26.8 MB - Last synced at: about 1 year ago - Pushed at: almost 5 years ago - Stars: 0 - Forks: 0

MolSSI/mmic_autodock_vina

Tactic MMIC for molecular docking using AutoDock Vina

Language: Python - Size: 1.37 MB - Last synced at: about 1 year ago - Pushed at: over 3 years ago - Stars: 4 - Forks: 3

lightdock/lightdock-rust

A Rust implementation of the LightDock macromolecular docking software

Language: Rust - Size: 10.5 MB - Last synced at: 10 months ago - Pushed at: about 1 year ago - Stars: 23 - Forks: 4

Lulech23/OnDock

Perform any action when connecting and disconnecting to external displays!

Language: Batchfile - Size: 67.4 KB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 10 - Forks: 1

tech-igloo/Semi-autonomous-UV-sterilization-bot

UV-sterilization-bot

Language: C - Size: 8.25 MB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 1 - Forks: 0

nulo-ecosystem/Library.Modules.WorkspaceManager

📒 A library for docking panels in .Net WinForms that facilitates the management of light and dark workspaces and themes. Tailored for the Nulo Ecosystem.

Language: C# - Size: 345 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

gkxiao/unidock

some tips for using Uni-Dock

Language: Python - Size: 176 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

tiejundong/FlexPose

FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.

Language: Python - Size: 4.39 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 28 - Forks: 3

dawan0111/Auto-Marker-Docking

Language: C++ - Size: 26.4 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

nostrumbiodiscovery/modtox

In silico platform to analize MD trajectories using metrics, clustering and machine&deep learning techniques

Language: Jupyter Notebook - Size: 192 MB - Last synced at: 24 days ago - Pushed at: almost 2 years ago - Stars: 9 - Forks: 3

satriobio/dragndock

Implementation of AutoDock Vina with flask API with accessible GUI

Language: Python - Size: 56.6 KB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 0

jamesgleave/DD_protocol

Official repository for the Deep Docking protocol

Language: Python - Size: 243 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 63 - Forks: 26

nanome-ai/plugin-docking

Trigger Autodock 4, Smina, and Vina docking calculations in Nanome

Language: Python - Size: 10.9 MB - Last synced at: over 1 year ago - Pushed at: about 2 years ago - Stars: 5 - Forks: 1

mrueda/ALiBERO

Software for performing Automatic Ligand-guided Backbone Ensemble Receptor Optimization with ICM

Language: Perl - Size: 2.28 MB - Last synced at: over 1 year ago - Pushed at: about 9 years ago - Stars: 3 - Forks: 0

lmorency/FlexAID

Flexible Artificial Intelligence Docking

Language: C - Size: 1.02 MB - Last synced at: over 1 year ago - Pushed at: about 5 years ago - Stars: 0 - Forks: 0

chengwang88/vina4dv

A fork of Autodock Vina for DeltaVina scoring function

Language: C++ - Size: 3.21 MB - Last synced at: over 1 year ago - Pushed at: over 8 years ago - Stars: 8 - Forks: 5

aziza-calm/ppfmft

It is a plugin for PyMol that runs fmft

Language: Python - Size: 24.7 MB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 2 - Forks: 1

ekaakurniawan/hppNeuroDock

Molecular Docking Simulation Tool

Language: Python - Size: 34.6 MB - Last synced at: over 1 year ago - Pushed at: almost 8 years ago - Stars: 3 - Forks: 3

unizar-flav/PyViewDock

Docking viewer plug-in for PyMOL

Language: Python - Size: 1.39 MB - Last synced at: over 1 year ago - Pushed at: almost 2 years ago - Stars: 3 - Forks: 0

aretasg/dockit

High-throughput molecular docking with multiple targets and ligands using Vina series engines

Language: Python - Size: 1.21 MB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 24 - Forks: 8

inpacdb/POAP

Parallelized Open Babel & Autodock suite Pipeline

Size: 1.33 MB - Last synced at: over 1 year ago - Pushed at: about 7 years ago - Stars: 21 - Forks: 9

WilliamJSS/biopep Fork of lucaspalmeira/BioPep

Search, molecular modeling and molecular docking of peptides.

Language: Python - Size: 34.8 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

zhenglz/dockingML

A package for MD, Docking and Machine learning drug discovery pipeline

Language: Python - Size: 34.7 MB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 33 - Forks: 20

321thijs123/dingo_dock

This package for ROS Noetic allows a simulated Dingo robot equipped with a Velodyne LiDAR to detect and dock with a platform.

Language: C++ - Size: 103 KB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 1 - Forks: 1

jRicciL/Taller_Simulacion_Molecular

Taller de docking molecular y dinámica molecular

Language: Jupyter Notebook - Size: 8.13 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 1

SyncfusionExamples/working-with-wpf-docking-manager-and-prism

This repository contains the sample that explains how to create adapter for wpf docking manager for creating MVVM applications using Prism.

Language: C# - Size: 4.31 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 2 - Forks: 3

rxdock/rxdock

RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]

Language: C++ - Size: 32.4 MB - Last synced at: over 1 year ago - Pushed at: almost 3 years ago - Stars: 59 - Forks: 18

miladrayka/3s_application

Straightforwarding Scoring Suite (3S).

Language: Python - Size: 25.3 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 1

r4dbot/Biomolecular-simulation

Compilations of hands-on project Biomolecular simulations

Language: Python - Size: 139 MB - Last synced at: over 1 year ago - Pushed at: about 4 years ago - Stars: 3 - Forks: 0

haddocking/BM5-clean

Docking benchmark 5 - cleaned and ready to use for HADDOCK

Language: Roff - Size: 126 MB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 12 - Forks: 8

haddocking/haddock24-protocol

Data for performing HADDOCK2.4 protocols

Size: 1.01 MB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0

quantori/scip-dockingfactory-bundle

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.

Language: Python - Size: 95.7 KB - Last synced at: 3 months ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 0

haddocking/cyclic-peptides

Cyclic-peptide - protein complexes benchmark and associated scripts and data

Language: Shell - Size: 9.99 MB - Last synced at: almost 2 years ago - Pushed at: almost 3 years ago - Stars: 5 - Forks: 2

brianjimenez/ftdock-mpi

MPI parallel version of the FTDock protein-protein docking algorithm

Language: C - Size: 44.9 KB - Last synced at: over 1 year ago - Pushed at: over 6 years ago - Stars: 8 - Forks: 4

lightdock/lightdock-python2.7

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

Language: C++ - Size: 64 MB - Last synced at: over 1 year ago - Pushed at: about 5 years ago - Stars: 24 - Forks: 9

CuteLeon/CleverStocker 📦

Clever Stocker

Language: C# - Size: 1.84 MB - Last synced at: 3 days ago - Pushed at: over 3 years ago - Stars: 11 - Forks: 6

AlexandreRizk/BASIN_2023

IL3/IL3 Alpha Inhibition

Size: 33.1 MB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0

gorec323/Qt-Advanced-Docking-System Fork of githubuser0xFFFF/Qt-Advanced-Docking-System

Advanced Docking System for Qt

Language: C++ - Size: 23.4 MB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0

UnixJunkie/BINANA

mirror of https://git.durrantlab.pitt.edu/jdurrant/binana/

Language: Jupyter Notebook - Size: 5.88 MB - Last synced at: about 2 months ago - Pushed at: about 3 years ago - Stars: 0 - Forks: 0

IFMlab/ChemFlow

Computational Chemistry Workflows

Language: Python - Size: 243 MB - Last synced at: almost 2 years ago - Pushed at: almost 3 years ago - Stars: 44 - Forks: 3

MolSSI/mmic_docking

Strategy MMIC for molecular docking

Language: Python - Size: 3.16 MB - Last synced at: about 1 year ago - Pushed at: over 3 years ago - Stars: 7 - Forks: 1

Wenveo/AakStudio.Shell.UI 📦

Wpf control styles and themes of AakStudio

Language: C# - Size: 669 KB - Last synced at: about 2 years ago - Pushed at: about 2 years ago - Stars: 30 - Forks: 8

EmbeddedEnterprises/ng6-golden-layout

Golden-Layout binding for Angular 6/7/8...

Language: TypeScript - Size: 2.04 MB - Last synced at: 23 days ago - Pushed at: about 2 years ago - Stars: 60 - Forks: 30

Wenveo/AakStudio.Shell.UI.Themes.AvalonDock 📦

AakStudio.Shell.UI Themes for AvalonDock

Language: C# - Size: 568 KB - Last synced at: about 2 years ago - Pushed at: about 2 years ago - Stars: 18 - Forks: 2

riquri/LoCoMock

LogP-corrected Membrane Docking for Ligand-Protein Complexes

Language: Jupyter Notebook - Size: 7.15 MB - Last synced at: about 2 years ago - Pushed at: about 2 years ago - Stars: 2 - Forks: 1

quantori/scip-rdock

rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. This fork adds changes to rDock that allow it to be a part of DockingFactory.

Language: C++ - Size: 19.9 MB - Last synced at: 3 months ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 1

suneelbvs/DiffDock

Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"

Language: Jupyter Notebook - Size: 74.2 KB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 11 - Forks: 4

SyncfusionExamples/How-to-disable-ScrollViewer-when-DockingManager-window-containing-MDI-maximized-document-is-resized-

Language: C# - Size: 255 KB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 1

SyncfusionExamples/working-with-wpf-docking-manager-and-mvvm-light

This repository contains the sample that explains how to create and use wpf docking manager in an application that uses MVVMLight.

Language: C# - Size: 26.4 KB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 1

SyncfusionExamples/working-with-wpf-docking-manager-and-mvvm

This repository contains the sample that explains how to create MVVM adapter for wpf docking manager for creating MVVM applications.

Language: C# - Size: 138 KB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 1

SyncfusionExamples/how-to-arrange-children-of-docking-containers-like-a-grid-with-3-column-two-row-and-cell-merging

How to arrange children of docking containers like a grid with 3 column, two row and cell merging?

Language: C# - Size: 345 KB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

Krypton-Suite-Legacy-Archive/Krypton-Toolkit-Suite-NET-Core 📦

A update to Component factory's krypton toolkit to support .NET Framework 3.5 to .NET Core

Language: C# - Size: 130 MB - Last synced at: 6 days ago - Pushed at: over 4 years ago - Stars: 28 - Forks: 8

sannerlab/ProtPep37_2021

dataset of short peptides (3-7 amino acids) bound to proteins annotated for structural similarity and augmented with docking decoys

Size: 42.3 MB - Last synced at: about 2 years ago - Pushed at: about 4 years ago - Stars: 2 - Forks: 1

moozeq/dd-redun

Finding redundancies and similarities in SMILES datasets

Language: C++ - Size: 4.48 MB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0

quantori/scip-qvina

Quick Vina 2 is a fast and accurate molecular docking tool, attained at accurately accelerating AutoDock Vina. This fork of QVina 2 adds changes that allow it to run as part of DockingFactory.

Language: C++ - Size: 156 KB - Last synced at: 3 months ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0

quantori/scip-vina

AutoDock Vina is one of the fastest and most widely used open-source docking engines. It is based on a simple scoring function and rapid gradient-optimization conformational search. It was originally designed and implemented by Dr. Oleg Trott in the Molecular Graphics Lab. This fork of Vina adds changes that allow it to be a part of DockingFactory.

Language: C++ - Size: 105 KB - Last synced at: 3 months ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0

quantori/scip-dockinginterface

DockingInterface is a Python wrapper for open-source molecular docking programs: Autodock Vina, Smina, QVina2, and rDock.

Language: MATLAB - Size: 125 KB - Last synced at: 3 months ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0

ale94mleon/Palmiche

Group of scripts to automate pipelines during my PhD in Computational Biophysics

Language: Python - Size: 1.31 MB - Last synced at: 28 days ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

NRGlab/FlexAID

Flexible Artificial Intelligence Docking

Language: C - Size: 1.02 MB - Last synced at: about 2 years ago - Pushed at: over 3 years ago - Stars: 13 - Forks: 9

stcmz/jdock Fork of gloglita/idock

An extended variant of idock which was originally developed by @HongjianLi.

Language: C++ - Size: 52.6 MB - Last synced at: about 2 years ago - Pushed at: about 3 years ago - Stars: 7 - Forks: 2

mungowz/Bachelor-thesis

Bachelor thesis

Language: TeX - Size: 35.5 MB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 0

jRicciL/ML-ensemble-docking

Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning

Language: Jupyter Notebook - Size: 195 MB - Last synced at: about 2 years ago - Pushed at: about 3 years ago - Stars: 12 - Forks: 5

michabirklbauer/protein_docking 📦

Automatic identification of important interactions and interaction-frequency-based scoring in protein-ligand complexes

Language: Jupyter Notebook - Size: 772 MB - Last synced at: about 2 years ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 0

fabianmcg/vina-mpi

Vina MPI is a MPI ready version of the docking software Autodock Vina.

Language: C++ - Size: 133 KB - Last synced at: almost 2 years ago - Pushed at: about 2 years ago - Stars: 0 - Forks: 0

JayKayNJIT/covid19

Drug repurposing for SARS-COV-2: A high-throughput molecular docking, molecular dynamics, machine learning, & ab-initio study

Language: Shell - Size: 46.1 MB - Last synced at: about 2 years ago - Pushed at: almost 3 years ago - Stars: 1 - Forks: 0

Reavenk/UIDock_Core

UIDock is a library to create advanced user interface windows in Unity3D. These interfaces allow for floating windows, drag-and-drop docking, sash resizing, and notebook tabs - similar to many advanced IDEs and other types of editors.

Language: C# - Size: 400 KB - Last synced at: about 2 years ago - Pushed at: about 4 years ago - Stars: 3 - Forks: 1

laeeq80/multi-vina Fork of ProzacR/vina

Dock Multiple Ligands with AutoDock Vina with one Command

Language: C++ - Size: 20.1 MB - Last synced at: about 2 years ago - Pushed at: over 7 years ago - Stars: 9 - Forks: 5

johnnytam100/NbX

https://www.mdpi.com/1424-8247/14/10/968

Language: Python - Size: 813 KB - Last synced at: about 2 years ago - Pushed at: almost 3 years ago - Stars: 3 - Forks: 0

anonyanony0/PLDock

Neural Protein Ligand Docking: Dataset and Evaluation

Language: Python - Size: 42.3 MB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 3 - Forks: 2

gkxiao/virtualflow

A demo material for virtual-flow

Size: 9.83 MB - Last synced at: almost 2 years ago - Pushed at: over 4 years ago - Stars: 1 - Forks: 1

UnixJunkie/autodock-vina

mirror of vina.scripps.edu/download v1.1.2

Language: C++ - Size: 95.7 KB - Last synced at: about 2 months ago - Pushed at: over 4 years ago - Stars: 2 - Forks: 1

zer0Kerbal/ShieldedPicoPorts

Adds Shielded PicoPorts for Kerbal Space Program. Requires PicoPorts part addon.

Language: HTML - Size: 15.3 MB - Last synced at: 4 days ago - Pushed at: almost 3 years ago - Stars: 1 - Forks: 2

Reavenk/UIDock_Dev

UIDock is a library to create advanced user interface windows in Unity3D. These interfaces allow for floating windows, drag-and-drop docking, sash resizing, and notebook tabs - similar to many advanced IDEs and other types of editors.

Language: C# - Size: 73.2 KB - Last synced at: about 2 years ago - Pushed at: over 4 years ago - Stars: 1 - Forks: 0

zer0Kerbal/InflatablePicoPorts

Adds Inflatable PicoPorts for Kerbal Space Program. Requires PicoPorts part mod and Making History (DLC).

Language: HTML - Size: 4.18 MB - Last synced at: 4 days ago - Pushed at: almost 3 years ago - Stars: 0 - Forks: 0

zer0Kerbal/DockingPortDescriptions

Module Manager patch adds docking port size/gender/shielded(if gendered - if shielded) to part descriptions in editor for all docking ports, for Kerbal Space Program.

Language: HTML - Size: 5.87 MB - Last synced at: 4 days ago - Pushed at: almost 3 years ago - Stars: 1 - Forks: 1

lightdock/membrane_docking

Dataset of the "Integrative Modeling of Membrane-associated Protein Assemblies" manuscript

Language: Shell - Size: 2.51 GB - Last synced at: about 2 years ago - Pushed at: over 4 years ago - Stars: 2 - Forks: 1

mmp1100000/pyRosetta

pyRosseta Workshop

Language: Jupyter Notebook - Size: 15.6 KB - Last synced at: about 2 years ago - Pushed at: almost 7 years ago - Stars: 2 - Forks: 1

bhaveshashok/AutoDockVina-BatchSubmission

A simple batch submission script to submit jobs to AutoDock Vina on Linux and MacOS developed by Bhavesh Ashok.

Language: Shell - Size: 16.6 KB - Last synced at: about 2 years ago - Pushed at: almost 5 years ago - Stars: 1 - Forks: 1

YiroTen/scripts4docking

Scripts for molecular docking

Language: Shell - Size: 53.7 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0

AnnaKravchenko/RRM-RNA-dock

This is a tool for the RRM-ssRNA docking, made specifically for the case when one or two nucleotides are stacking with amino acids of RRM.

Language: Python - Size: 44.9 KB - Last synced at: about 2 years ago - Pushed at: almost 3 years ago - Stars: 0 - Forks: 1

kzmmg/deeploma

My bioinformatics deep loma

Language: JavaScript - Size: 737 KB - Last synced at: about 2 years ago - Pushed at: almost 3 years ago - Stars: 0 - Forks: 0

nunofachada/simoututils

SimOutUtils - Utilities for analyzing time series simulation output

Language: Matlab - Size: 390 KB - Last synced at: about 2 months ago - Pushed at: almost 8 years ago - Stars: 2 - Forks: 1

rifen/BackgroundSwitcher

Autohotkey script that detects how many displays you have and then sets the wallpaper you define depending on how many displays. Useful when you Dock and Undock from a multi-monitor setup.

Language: AutoHotkey - Size: 17.6 KB - Last synced at: about 1 year ago - Pushed at: over 4 years ago - Stars: 0 - Forks: 0

njeanne/docking_contacts_analysis

Language: Python - Size: 23.2 MB - Last synced at: about 2 years ago - Pushed at: about 3 years ago - Stars: 0 - Forks: 0

zer0Kerbal/Targetron Fork of jinks/targetron

This plugin displays a window listing vessels in flight (including debris) in a convenient list, and allows you to target or take control of any vessel quickly. The list can be sorted by distance or vessel name and filtered by search text or vessel type. You can also rename and target available docking ports. For Kerbal Space Program. https://forum.kerbalspaceprogram.com/index.php?/topic/70633-*

Language: C# - Size: 325 KB - Last synced at: 4 days ago - Pushed at: about 3 years ago - Stars: 1 - Forks: 0