A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.
☆125Jun 6, 2019Updated 7 years ago
Alternatives and similar repositories for GetBox-PyMOL-Plugin
Users that are interested in GetBox-PyMOL-Plugin are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Consensus Docking Plugin for PyMOL☆86Jun 10, 2024Updated 2 years ago
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆75Aug 3, 2023Updated 2 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Sep 9, 2020Updated 5 years ago
- Python3 translation of AutoDockTools☆144May 31, 2024Updated 2 years ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆280Oct 30, 2023Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆142Nov 18, 2018Updated 7 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆213Sep 22, 2023Updated 2 years ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆12Dec 1, 2025Updated 7 months ago
- An MPI based parallel implementation of Autodock Vina☆17Apr 3, 2020Updated 6 years ago
- Interface for AutoDock, molecule parameterization☆371Jun 15, 2026Updated 2 weeks ago
- Collected scripts for Pymol☆529Mar 1, 2026Updated 4 months ago
- A deep learning framework for molecular docking☆943Jun 21, 2026Updated last week
- ☆26Dec 4, 2019Updated 6 years ago
- ZDOCK predictions and PDB structures in C++ and Python☆15Jan 1, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- AutoDock Vina☆1,018Feb 25, 2026Updated 4 months ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Mar 15, 2018Updated 8 years ago
- an integrated tool for molecular docking and virtual screening☆80Jun 12, 2026Updated 2 weeks ago
- AutoDock for GPUs and other accelerators☆594Jun 5, 2026Updated 3 weeks ago
- Scripts used for virtual screening of small molecule inhibitors from ZINC database using Autodock Vina☆17Aug 25, 2014Updated 11 years ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆71Aug 1, 2022Updated 3 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- A parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated 9 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆508Jun 21, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Feb 13, 2022Updated 4 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆134Mar 16, 2023Updated 3 years ago
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆19Mar 31, 2021Updated 5 years ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆64Jun 27, 2025Updated last year
- Pymol ScrIpt COllection (PSICO)☆65Mar 13, 2026Updated 3 months ago
- ☆142Aug 8, 2024Updated last year
- PiViewer: an open-source tool for automated detection and display of pi-pi interactions☆14Jun 6, 2018Updated 8 years ago
- PyMod 3 - sequence similarity searches, multiple sequence/structure alignments, and homology modeling within PyMOL.☆86Apr 20, 2026Updated 2 months ago
- PyMOL extension to color AlphaFold structures by confidence (pLDDT).☆132Jul 23, 2024Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Aug 12, 2021Updated 4 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆363Mar 21, 2026Updated 3 months ago
- A Python package to calculate, visualize and analyze correlation maps of proteins.☆43Jun 23, 2026Updated last week
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,532May 2, 2025Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆54Jul 22, 2025Updated 11 months ago
- Python package to facilitate the use of popular docking software☆17Jun 1, 2023Updated 3 years ago