Longxing Cao's Contact Molecular Surface without pyrosetta
☆19Sep 26, 2026Updated this week
Alternatives and similar repositories for cms-cuda
Users that are interested in cms-cuda are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ML-based ligand generator☆23May 8, 2026Updated 4 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆34Jun 9, 2026Updated 3 months ago
- Implementation for SuperWater☆53Jun 2, 2026Updated 3 months ago
- Fast protein backbone flexibility prediction model☆41Sep 9, 2026Updated 2 weeks ago
- ☆155Updated this week
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Structure based DTI prediction using FSQ discretization☆17Apr 19, 2026Updated 5 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
- Combines FRESEAN mode analysis of a protein (based on a CG representation) with enhanced sampling using metadynamics☆17May 7, 2026Updated 4 months ago
- Protein design with infilling language models and reinforcement learning — for antibodies and beyond.☆16Nov 25, 2025Updated 10 months ago
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- Code repository for the SPOC tool for scoring binary AF-M predicitons.☆15Apr 27, 2025Updated last year
- ☆64Apr 24, 2026Updated 5 months ago
- Target Sequence-Conditioned Generation of Peptide Binders via Masked Language Modeling☆137Oct 30, 2025Updated 10 months ago
- Neural Iterative Selection-Expansion using LigandMPNN/LASErMPNN and Boltz-2x☆72Aug 11, 2026Updated last month
- 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.
- Contains relevant project files to publicly available tautomer database "Tautobase"☆24Nov 8, 2022Updated 3 years ago
- ☆68Jun 27, 2025Updated last year
- Protein design and sculpting using Rosetta and Deep learning methods (RFDiff and Alphafold2)☆73Updated this week
- Baseline model for PPB-Affinity benchmark data☆44May 21, 2025Updated last year
- GRACE: Generative Renaissance in Artificial Computational Enzyme Design☆19Jan 8, 2025Updated last year
- Source code and examples for AlphaFold Unmasked☆79Jun 23, 2026Updated 3 months ago
- Humanness of de-novo designed proteins☆47May 19, 2025Updated last year
- composite-objective protein design☆371Updated this week
- ☆12Apr 21, 2026Updated 5 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Generate Simple Pharmacophore Models with RDKit☆51Sep 18, 2026Updated last week
- One protein is all you need (ICLR 2026)☆117Aug 1, 2026Updated last month
- NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z☆51Nov 4, 2025Updated 10 months ago
- ☆147Jun 16, 2026Updated 3 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆81Dec 13, 2025Updated 9 months ago
- ☆86Mar 23, 2026Updated 6 months ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆15Sep 17, 2021Updated 5 years ago
- PocketMaster is a flexible and automated tool for analyzing, clustering, and visualizing protein binding sites. It allows you to quickly …☆19Feb 22, 2026Updated 7 months ago
- ☆55May 29, 2026Updated 3 months 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.
- Selection language for RDKit☆17Mar 20, 2026Updated 6 months ago
- Context Parallelism Code for Boltz-2☆59Sep 11, 2026Updated 2 weeks ago
- Terminal viewer for pdb files☆22Jan 5, 2026Updated 8 months ago
- repository for "GPCRact: a hierarchical framework for predicting ligand-induced GPCR activity via allosteric communication modeling"☆24Aug 30, 2026Updated 3 weeks ago
- MD_quick_plot helps you plot MD simulation data figures using structural and trajectory files. Compatible formats include GROMACS, AMBER,…☆25Jul 26, 2026Updated 2 months ago
- ☆16Jun 11, 2021Updated 5 years ago
- MAGPIE☆17May 5, 2024Updated 2 years ago