Python3 translation of AutoDockTools
☆140May 31, 2024Updated last year
Alternatives and similar repositories for AutoDockTools_py3
Users that are interested in AutoDockTools_py3 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Interface for AutoDock, molecule parameterization☆352Mar 31, 2026Updated 2 weeks ago
- ☆15Dec 4, 2023Updated 2 years ago
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆117Oct 27, 2023Updated 2 years ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆160Oct 1, 2024Updated last year
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Aug 12, 2021Updated 4 years ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆75Aug 3, 2023Updated 2 years ago
- AutoDock Vina☆957Feb 25, 2026Updated last month
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆296Dec 23, 2025Updated 3 months ago
- Uni-Dock: a GPU-accelerated molecular docking program☆291Updated this week
- A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.☆122Jun 6, 2019Updated 6 years ago
- A Euclidean diffusion model for structure-based drug design.☆500Jun 25, 2025Updated 9 months ago
- Collected scripts for Pymol☆525Mar 1, 2026Updated last month
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆668Oct 30, 2025Updated 5 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆222Mar 4, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A deep learning framework for molecular docking☆890Feb 26, 2026Updated last month
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆19Nov 28, 2023Updated 2 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆114Aug 13, 2025Updated 8 months ago
- The code for the QuickVina homepage.☆36Nov 7, 2022Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆392Nov 16, 2023Updated 2 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆115Feb 9, 2026Updated 2 months ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆410Apr 3, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆19Jul 8, 2022Updated 3 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆330Jan 10, 2024Updated 2 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆27Oct 16, 2023Updated 2 years ago
- AutoDock for GPUs and other accelerators☆574Mar 10, 2026Updated last month
- Deep generative models of 3D grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- ☆101Feb 24, 2025Updated last year
- Protein Ligand INteraction Dataset and Evaluation Resource☆281Updated this week
- Collection of scripts / notebooks to reliably select datasets☆31Jan 28, 2024Updated 2 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 9 months ago
- Deploy open-source AI quickly and easily - Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆84Jan 8, 2024Updated 2 years ago
- PDBFixer fixes problems in PDB files☆639Mar 10, 2026Updated last month
- ☆77Sep 19, 2022Updated 3 years ago
- Supernova's MM-PBSA binding free energy calculation tool.☆11Apr 8, 2026Updated last week
- Kinase-focused fragment library☆69Jan 28, 2026Updated 2 months ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆35Jul 16, 2024Updated last year
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆277Oct 30, 2023Updated 2 years ago