☆10Jul 13, 2026Updated 3 months ago
Alternatives and similar repositories for graphLambda
Users that are interested in graphLambda are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆35Feb 27, 2026Updated 8 months ago
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13May 17, 2026Updated 5 months ago
- ☆12Oct 9, 2024Updated 2 years ago
- Antibody Langauge Ensemble Fusion - fuses antibody structural ensemble and language representation for property prediction☆14Apr 23, 2024Updated 2 years ago
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆18Feb 4, 2025Updated last year
- 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.
- ☆20Jul 3, 2024Updated 2 years ago
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆34Mar 14, 2026Updated 7 months ago
- A potential solution to the early-stage small molecule hit identification☆17May 28, 2026Updated 5 months ago
- ☆54Jan 17, 2026Updated 9 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- Molecular conformer generation using enhanced sampling methods☆21Jul 28, 2025Updated last year
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- Tools to facilitate NLP of scientific literature☆20Nov 29, 2021Updated 4 years 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.
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆23Oct 26, 2025Updated last year
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆26Jun 30, 2025Updated last year
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 4 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 4 years ago
- This repository provides the scripts to generate and analyze the LOBSTER dataset of small molecule superpositions. The dataset is availab…☆12Nov 18, 2024Updated last year
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Jun 27, 2023Updated 3 years ago
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆82Sep 10, 2025Updated last year
- Encode chemical elements numerically and decode numerical representations of elements.☆11Oct 19, 2026Updated last week
- ☆58Jan 15, 2026Updated 9 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.
- Topological transformer for protein-ligand complex interaction prediction.☆46Nov 25, 2025Updated 11 months ago
- ☆40Feb 20, 2026Updated 8 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆23Feb 2, 2024Updated 2 years ago
- ☆48Aug 4, 2023Updated 3 years ago
- ☆16Jan 22, 2023Updated 3 years ago
- Ligand binding site prediction and virtual screening☆12Oct 26, 2018Updated 8 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- ☆13Aug 5, 2023Updated 3 years ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆22Jan 4, 2025Updated last year
- 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.
- ☆29Sep 6, 2026Updated last month
- Imitation learning from multiple experts☆13Aug 29, 2022Updated 4 years ago
- ☆11Aug 10, 2023Updated 3 years ago
- A script able to extract ligands from pdb structure(s) and remove them from the original structure. The ligands are identified according …☆15Jul 13, 2022Updated 4 years ago
- Hands-on with popular deep learning datasets and tasks☆13Apr 4, 2023Updated 3 years ago
- ☆15Apr 4, 2025Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated 2 years ago