An experimental package for deep learning for molecular docking
☆21Mar 21, 2020Updated 6 years ago
Alternatives and similar repositories for deepdock
Users that are interested in deepdock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Parallelized Open Babel & Autodock suite Pipeline☆24Mar 15, 2018Updated 8 years ago
- blogpost notebooks☆20Aug 18, 2020Updated 5 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Sep 9, 2020Updated 5 years ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 2 years ago
- Molecular docking with Alchemical Interaction Grids☆31Nov 6, 2025Updated 7 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- PyMOL Plugin for displaying polar contacts☆20Mar 11, 2019Updated 7 years ago
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆75Aug 3, 2023Updated 2 years ago
- Statistical Analysis of Docking Results and Scoring functions☆21May 14, 2026Updated last month
- ☆11May 12, 2026Updated last month
- ☆14Dec 26, 2024Updated last year
- Winter Break Collaboratory DS Boot Camp during the academic year of 2017-2018☆14Feb 12, 2018Updated 8 years ago
- A collection of cheminformatics scripts that use rdkit☆73Jul 1, 2022Updated 3 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆25Apr 20, 2020Updated 6 years ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆22May 14, 2025Updated last year
- 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.
- ☆16Oct 28, 2024Updated last year
- Dockerfile for GROMACS☆52Jun 29, 2023Updated 3 years ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- ☆14Updated this week
- Vim syntax highlighting for the smart contract programming language Vyper☆12Oct 24, 2019Updated 6 years ago
- python simulation interface for molecular modeling. To cite this software publication: https://www.sciencedirect.com/science/article/pii/…☆13Aug 24, 2016Updated 9 years ago
- Ligand-Receptor docking with AutoDock Vina☆12Mar 21, 2024Updated 2 years ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- Scripts and input files associated with docking and free energy calculations for the COVID Moonshot☆59Feb 19, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Fast, parallelized implementation of Principal Component Analysis with constant memory consumption for large data sets.☆12Feb 18, 2022Updated 4 years ago
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆70Jun 1, 2025Updated last year
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Jan 10, 2018Updated 8 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
- ☆16Dec 7, 2024Updated last year
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆20Mar 13, 2026Updated 3 months ago
- ☆18Aug 5, 2023Updated 2 years ago
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 5 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.
- Python for chemoinformatics☆52Apr 21, 2019Updated 7 years ago
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆13Jul 5, 2023Updated 2 years ago
- Some notes (cookbook) for pyMol. Protein Crystallography course.☆17Jun 19, 2021Updated 5 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆18Updated this week
- Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a…☆53Jul 5, 2022Updated 3 years ago
- Python package built around protein structure and dynamics. OpenBabel-inspired objects.☆40Jun 6, 2026Updated 3 weeks ago