☆35Feb 5, 2024Updated 2 years ago
Alternatives and similar repositories for DeepCoy
Users that are interested in DeepCoy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆40Feb 5, 2024Updated 2 years ago
- RF-Score-VS binary☆33Nov 18, 2018Updated 7 years ago
- The Polaris datasets and benchmarks recipes☆15May 26, 2025Updated last year
- The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules st…☆10Aug 31, 2021Updated 4 years ago
- ☆13Apr 14, 2022Updated 4 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- RLMM is a reinforcement learning env for molecular modeling (currently only protein-ligand docking).☆11Nov 14, 2022Updated 3 years ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 11 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Aug 20, 2021Updated 4 years ago
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆15Jan 16, 2026Updated 6 months ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- 3D pharmacophore signatures and fingerprints☆115May 8, 2025Updated last year
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆34Jun 29, 2026Updated 3 weeks ago
- ☆13Nov 26, 2024Updated last year
- Open-source tool for synthons-based library design.☆90Jan 8, 2025Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- ☆14Jan 30, 2025Updated last year
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 5 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆292Jun 3, 2026Updated last month
- Extended Connectivity Interaction Features☆31Sep 23, 2021Updated 4 years ago
- ☆77Aug 3, 2023Updated 2 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆21Sep 25, 2024Updated last year
- Research repository for diffusion based structure based drug design☆30Mar 12, 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.
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆20Feb 1, 2023Updated 3 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆283Oct 30, 2023Updated 2 years ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆37Oct 2, 2023Updated 2 years ago
- material for cheminfo tutorial☆13Oct 26, 2023Updated 2 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 5 months ago
- ☆25Jan 16, 2024Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆66Jul 2, 2024Updated 2 years ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆13Dec 1, 2025Updated 7 months ago
- Code for "An adaptive graph learning method for automated molecular interactions and properties predictions".☆41Jan 14, 2023Updated 3 years ago
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13May 17, 2026Updated 2 months ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆33Jul 29, 2025Updated 11 months ago
- ☆11Jun 16, 2024Updated 2 years ago