Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
☆186Jul 8, 2026Updated 2 months ago
Alternatives and similar repositories for unomd
Users that are interested in unomd are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- PandaDock: Physics based Molecular Docking with GNN Scoring☆106Aug 24, 2026Updated 3 weeks ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆168May 9, 2026Updated 4 months ago
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆65Mar 23, 2026Updated 5 months ago
- 📽️ Game-changing scripts for molecular visualization — produce Hollywood-quality visuals with scientific accuracy and cinematic impact☆121Jun 10, 2026Updated 3 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆176Sep 7, 2026Updated 2 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A Multi-Task Generative model for Structure-Based Drug Design☆69Sep 9, 2026Updated last week
- ☆68Apr 28, 2025Updated last year
- ☆78Aug 19, 2026Updated last month
- ☆40Feb 20, 2026Updated 7 months ago
- Ligand-Protein Interaction Mapping☆93Aug 6, 2026Updated last month
- A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …☆17Apr 20, 2025Updated last year
- ☆47Jan 8, 2026Updated 8 months ago
- Generate Simple Pharmacophore Models with RDKit☆51Updated this week
- ☆52Jun 15, 2026Updated 3 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- 💊 Cutting-edge automation of computational drug discovery pipelines☆38Jun 14, 2026Updated 3 months ago
- A lightweight, fast pocket finder in Python.☆94Jul 22, 2026Updated 2 months ago
- Tools for molecular Docking☆28Jul 24, 2025Updated last year
- PyChem-Pro: 100% Python API, fast, flexible & programmable molecular viewer - 2D and 3D, molecular docking pose viewer, cheminformatics l…☆360Updated this week
- GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementa…☆73Nov 22, 2025Updated 10 months ago
- ☆46Dec 30, 2025Updated 8 months ago
- Repository for Q and Q-FEP modules☆27Updated this week
- Control PyMOL with natural language prompts using an LLM to make better figures, analyze structures, and more...☆39May 19, 2026Updated 4 months ago
- ☆19Feb 27, 2026Updated 6 months 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.
- ☆259Sep 15, 2026Updated last week
- MDANCE: Hyper-efficient tools to process molecular dynamics simulations.☆147Jul 7, 2026Updated 2 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆52Sep 2, 2026Updated 2 weeks ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆22Oct 26, 2025Updated 10 months ago
- Fully automated high-throughput MD pipeline☆108Updated this week
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆276Updated this week
- ☆91Jul 19, 2023Updated 3 years ago
- Protein Engineering via Exploration of an Energy Landscape☆147Sep 7, 2026Updated 2 weeks ago
- Structure prediction and design of proteins with noncanonical amino acids☆147Feb 1, 2026Updated 7 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆60May 9, 2025Updated last year
- A modular and user-friendly Python framework for protein and ligand engineering workflows on SLURM clusters☆107Updated this week
- GUI for Boltz☆36Jun 11, 2025Updated last year
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated 2 years ago
- PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.☆268Nov 5, 2025Updated 10 months ago
- Slides + Iframe = sliFrame☆54Apr 6, 2025Updated last year
- Codebase for SigmaDock: Untwisting Molecular Docking with SE(3) Fragmented Diffusion☆101Apr 7, 2026Updated 5 months ago