☆13Aug 19, 2026Updated 2 months ago
Alternatives and similar repositories for OneOPES
Users that are interested in OneOPES are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Feb 8, 2025Updated last year
- SST2 implementation in openmm☆23Jul 9, 2026Updated 3 months ago
- ☆15Sep 5, 2025Updated last year
- Different run and analysis scripts as described in the research guides.☆14Jul 5, 2022Updated 4 years ago
- A python package to calculate Myerson values from game theory and use them as explanations for graph neural networks.☆15Sep 19, 2026Updated last month
- 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.
- ☆15Feb 27, 2026Updated 7 months ago
- Repositorio ✨especial✨ para mi perfil de GitHub☆18Updated this week
- Demo plugin for PyMOL with PyQt☆12Jun 14, 2019Updated 7 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- From Millions to Hits: A Practical HTVS Workflow☆19Sep 6, 2026Updated last month
- ☆11Nov 26, 2025Updated 10 months ago
- SAPT energy calculator built using MDAnalysis and Psi4☆16May 26, 2025Updated last year
- ☆13Mar 2, 2026Updated 7 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆12Apr 21, 2026Updated 6 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆179Sep 7, 2026Updated last month
- Pretrained METL models with minimal dependencies☆18Sep 16, 2026Updated last month
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆18Oct 8, 2026Updated 2 weeks ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- Time-lagged t-SNE of molecular trajectories☆11Feb 11, 2022Updated 4 years ago
- ☆23Aug 25, 2023Updated 3 years ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆15Sep 17, 2021Updated 5 years ago
- A generic and fast solver of mode-coupling theory-like integrodifferential equations☆21Oct 10, 2025Updated last year
- 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.
- ☆18Aug 5, 2023Updated 3 years ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 7 months ago
- Alchemical Free Energy Calculations with Grand Canonical Ensemble☆22May 2, 2026Updated 5 months ago
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆39Sep 16, 2026Updated last month
- software used in the paper "Exploring the potential of 3D Zernike descriptors and SVM for protein–protein interface prediction"☆11Feb 5, 2022Updated 4 years ago
- An Interface-Predicting Language Model for Designing Peptide-Guided Protein Degraders☆18Sep 10, 2024Updated 2 years ago
- ☆41Feb 5, 2024Updated 2 years ago
- The scripts for Gen-COMPAS framework☆81Sep 20, 2026Updated last month
- Deep Binding Structure RMSD Prediction☆23Mar 19, 2021Updated 5 years 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.
- Bridging Smoothed Molecular Dynamics and Score-Based Learning for Conformational Ensembles☆22May 16, 2026Updated 5 months ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Oct 27, 2022Updated 3 years ago
- Some practical theoretic background needed for running MD simulations☆23Jun 2, 2026Updated 4 months ago
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆26Jun 30, 2025Updated last year
- A collection of virtual screening benchmarking☆12Sep 16, 2023Updated 3 years ago
- Python Tools for NAMD☆25May 7, 2025Updated last year
- PyRod - Tracing water molecules in molecular dynamics simulations☆59Oct 31, 2025Updated 11 months ago