Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
☆180Sep 19, 2025Updated 7 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…☆71Nov 22, 2025Updated 5 months ago
- PandaDock: Physics based Molecular Docking with GNN Scoring☆95Feb 25, 2026Updated 2 months ago
- Pipeline converting PDB files to docking-ready PDBQT format☆21Apr 23, 2025Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆171Updated this week
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆21Oct 26, 2025Updated 6 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- 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☆38Mar 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
- Generate Simple Pharmacophore Models with RDKit☆44Mar 10, 2026Updated last month
- Ligand-Protein Interaction Mapping☆80Mar 31, 2026Updated last month
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 10 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆296Dec 23, 2025Updated 4 months ago
- ☆51Jan 15, 2026Updated 3 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.
- ☆71Jul 19, 2023Updated 2 years ago
- Molecular Dynamics for Experimentalists☆68Apr 17, 2026Updated last week
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆53Apr 20, 2026Updated last week
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆62Apr 6, 2026Updated 3 weeks ago
- ☆68Apr 28, 2025Updated last year
- Plugin for folding sequences directly in PyMOL☆119Aug 4, 2025Updated 8 months ago
- Fully automated high-throughput MD pipeline☆89Mar 11, 2026Updated last month
- BitBIRCH clustering algorithm☆127Oct 21, 2025Updated 6 months ago
- Quick mapping of Uniprot sequences to PDB structures☆36Apr 1, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Neural Iterative Selection-Expansion using LigandMPNN/LASErMPNN and Boltz-2x☆33Apr 23, 2026Updated last week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆141Nov 10, 2025Updated 5 months ago
- Fast Molecular Property Prediction with mordredcommunity☆58Dec 12, 2025Updated 4 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
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆47Jan 10, 2024Updated 2 years ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆57Mar 23, 2026Updated last month
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆747Mar 31, 2026Updated last month
- Slides + Iframe = sliFrame☆56Apr 6, 2025Updated last year
- 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.
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated 9 months ago
- ☆13Apr 4, 2025Updated last year
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- ☆45Jan 8, 2026Updated 3 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 10 months ago
- Python rich client for visual protein Sequence to Structure Analysis☆19Mar 31, 2026Updated last month
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆60Mar 3, 2026Updated last month