Open-source DUck (Dynamic Undocking)
☆13Dec 5, 2025Updated 10 months ago
Alternatives and similar repositories for openduck
Users that are interested in openduck are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Examples and data for performing path similarity analysis (PSA).☆18Oct 23, 2015Updated 10 years ago
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated 6 months ago
- ☆27May 15, 2019Updated 7 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆33Oct 6, 2026Updated last week
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 8 years ago
- 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.
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆35Jun 9, 2026Updated 4 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆31Oct 16, 2023Updated 3 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Jun 19, 2023Updated 3 years ago
- ☆91Jul 19, 2023Updated 3 years ago
- 📐 Symmetry-corrected RMSD in Python☆125Oct 5, 2026Updated last week
- ☆23Mar 2, 2026Updated 7 months ago
- Molecular docking with Alchemical Interaction Grids☆32Nov 6, 2025Updated 11 months ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆20Sep 2, 2022Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A repo for analysis of ensembles of protein-ligand complexes☆30Sep 30, 2026Updated 2 weeks ago
- ☆14May 15, 2024Updated 2 years ago
- This repo contains the codes to run solvation free energy prediction.☆13May 1, 2022Updated 4 years ago
- Standalone charge assignment from Espaloma framework.☆49Oct 9, 2026Updated last week
- Predict allosteric pockets on proteins☆15Mar 28, 2022Updated 4 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated last year
- ☆20Jun 13, 2025Updated last year
- A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison☆19Jun 6, 2023Updated 3 years ago
- ☆14Jun 4, 2024Updated 2 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.
- ☆18Jul 26, 2024Updated 2 years ago
- Energy minimization post-processing used in PoseBusters☆14Apr 4, 2025Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆43May 3, 2024Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆77Jun 12, 2023Updated 3 years ago
- MD trajectory analysis using protein-ligand Interaction Fingerprints☆78Sep 7, 2026Updated last month
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆52Oct 21, 2022Updated 3 years ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Nov 14, 2023Updated 2 years ago
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- 3D ligand-based pharmacophore modeling☆57Apr 18, 2026Updated 6 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.
- ☆18Jul 7, 2024Updated 2 years ago
- PharmacoForge: Generates pharmacophores conditioned on a protein pocket using a diffusion model☆17Jan 6, 2026Updated 9 months ago
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆18Nov 19, 2024Updated last year
- VAE for protein interpretation and design☆12Jul 5, 2024Updated 2 years ago
- ☆13Nov 26, 2024Updated last year
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- Yin, C. & Yau, S. S.-T. (2017). A coevolution analysis for identifying protein-protein interactions by Fourier transform. PLoS ONE 12(4)…☆11Mar 23, 2017Updated 9 years ago