Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
☆180Sep 19, 2025Updated 8 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:
- GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementa…☆72Nov 22, 2025Updated 5 months ago
- PandaDock: Physics based Molecular Docking with GNN Scoring☆96Feb 25, 2026Updated 2 months ago
- Pipeline converting PDB files to docking-ready PDBQT format☆22Apr 23, 2025Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆171May 12, 2026Updated last week
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆21Oct 26, 2025Updated 6 months 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 tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …☆16Apr 20, 2025Updated last year
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆41Mar 23, 2026Updated last month
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- ☆13Dec 5, 2024Updated last year
- Ligand-Protein Interaction Mapping☆80Mar 31, 2026Updated last month
- Generate Simple Pharmacophore Models with RDKit☆46Mar 10, 2026Updated 2 months ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 11 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆297Dec 23, 2025Updated 4 months ago
- ☆71Jul 19, 2023Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ☆53Jan 15, 2026Updated 4 months ago
- Molecular Dynamics for Experimentalists☆69Apr 17, 2026Updated last month
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆55Apr 20, 2026Updated last month
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆62Apr 6, 2026Updated last month
- ☆68Apr 28, 2025Updated last year
- Plugin for folding sequences directly in PyMOL☆118Aug 4, 2025Updated 9 months ago
- BitBIRCH clustering algorithm☆127Oct 21, 2025Updated 6 months ago
- Quick mapping of Uniprot sequences to PDB structures☆36Apr 1, 2025Updated last year
- Neural Iterative Selection-Expansion using LigandMPNN/LASErMPNN and Boltz-2x☆33May 11, 2026Updated last week
- 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.
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆142Nov 10, 2025Updated 6 months ago
- Fully automated high-throughput MD pipeline☆93Mar 11, 2026Updated 2 months ago
- Fast Molecular Property Prediction with mordredcommunity☆58Dec 12, 2025Updated 5 months ago
- fastsolv python package, website, and paper code☆46Aug 27, 2025Updated 8 months ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated last year
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆58Mar 23, 2026Updated last month
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆49Jan 10, 2024Updated 2 years ago
- Slides + Iframe = sliFrame☆56Apr 6, 2025Updated last year
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated 9 months 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.
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆769May 3, 2026Updated 2 weeks ago
- ☆13Apr 4, 2025Updated last year
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- ☆45Jan 8, 2026Updated 4 months ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆92Jun 3, 2025Updated 11 months ago
- Python rich client for visual protein Sequence to Structure Analysis☆20Mar 31, 2026Updated last month
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆60Mar 3, 2026Updated 2 months ago