Python3 translation of AutoDockTools
☆145May 31, 2024Updated 2 years ago
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☆386Updated this week
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Aug 12, 2021Updated 5 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.☆120Oct 27, 2023Updated 2 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆76Aug 3, 2023Updated 3 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- AutoDock Vina☆1,064Aug 11, 2026Updated 3 weeks ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆307Dec 23, 2025Updated 8 months ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆172Oct 1, 2024Updated last year
- A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.☆127Jun 6, 2019Updated 7 years ago
- A Euclidean diffusion model for structure-based drug design.☆529Jun 25, 2025Updated last year
- Uni-Dock: a GPU-accelerated molecular docking program☆308Jul 20, 2026Updated last month
- Collected scripts for Pymol☆533Mar 1, 2026Updated 6 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆712Jul 3, 2026Updated last month
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆20Nov 28, 2023Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A deep learning framework for molecular docking☆967Jun 29, 2026Updated 2 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…☆225Mar 4, 2026Updated 5 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆126Jul 28, 2026Updated last month
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆407Nov 16, 2023Updated 2 years ago
- The code for the QuickVina homepage.☆37Nov 7, 2022Updated 3 years ago
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated 2 years ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆40Jul 16, 2024Updated 2 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆119Aug 13, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆458Updated this week
- ☆19Jul 8, 2022Updated 4 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆346Jan 10, 2024Updated 2 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆29Oct 16, 2023Updated 2 years ago
- AutoDock for GPUs and other accelerators☆609Aug 11, 2026Updated 3 weeks ago
- Deep generative models of voxel grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- ☆101Feb 24, 2025Updated last year
- Protein Ligand INteraction Dataset and Evaluation Resource☆305Updated this week
- 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
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆72Jul 7, 2026Updated last month
- Collection of scripts / notebooks to reliably select datasets☆31Jan 28, 2024Updated 2 years ago
- ☆77Sep 19, 2022Updated 3 years ago
- PDBFixer fixes problems in PDB files☆671Mar 10, 2026Updated 5 months ago
- ☆86Jan 8, 2024Updated 2 years ago
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆31Feb 24, 2026Updated 6 months ago
- ☆117Apr 17, 2023Updated 3 years ago