Designing new molecules as fast as possible with AI and simulation
☆13Feb 12, 2025Updated last year
Alternatives and similar repositories for ExaMol
Users that are interested in ExaMol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An inversion-of-control framework for developing modular scientific software.☆13Aug 6, 2026Updated 3 weeks ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Distributional Successor Features Enable Zero-Shot Policy Optimization☆15Apr 11, 2025Updated last year
- ☆10Jun 20, 2024Updated 2 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆30May 30, 2026Updated 3 months 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.
- ExaWorks SDK☆11Feb 1, 2024Updated 2 years ago
- The official PyTorch implementation of the paper "Generalizing Consistency Policy to Visual RL with Prioritized Proximal Experience Regul…☆15Nov 10, 2024Updated last year
- ☆18Jul 29, 2024Updated 2 years ago
- ☆16Sep 30, 2024Updated last year
- A collection of molecular optimisers and property calculators for use with stk.☆24May 18, 2026Updated 3 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆22Sep 23, 2025Updated 11 months ago
- Clustering and visualization of billions of molecules (or other high-dimensional data). 1 billion, 100K clusters, less than 3 hours, one …☆23Jul 8, 2026Updated last month
- Rick Cogley's dotfiles, managed by gnu stow, spit and gum.☆12Aug 25, 2026Updated last week
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years 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.
- ☆18Dec 3, 2025Updated 8 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- ☆32May 12, 2026Updated 3 months ago
- Standard interface for collecting HPC run metadata☆16Updated this week
- ICLR 2023: Learning to Extrapolate: A Transductive Approach☆11Aug 15, 2023Updated 3 years ago
- drugdesign.org source of truth☆32Feb 18, 2024Updated 2 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- Julia library for visualization and annotation medical images, specialized particularly for rapid development segmentation of 3 dimension…☆17Updated this week
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated this week
- 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.
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆35Jun 29, 2026Updated 2 months ago
- ☆13Dec 22, 2025Updated 8 months ago
- ☆10Jul 13, 2026Updated last month
- Sire Molecular Simulations Framework☆68Updated this week
- Bayesian MPNNs for Molecular Property Prediction☆30Dec 30, 2020Updated 5 years ago
- ☆28Apr 17, 2026Updated 4 months ago
- Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with …☆10Mar 26, 2019Updated 7 years ago
- Script to check required packages for Schrödinger suite on Linux machine☆12Updated this week
- 2D/3D generation for small compounds☆33Feb 2, 2020Updated 6 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Open Source Mycetoma's First Series of Molecules☆10Aug 26, 2026Updated last week
- cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effe…☆36Aug 13, 2026Updated 2 weeks ago
- ☆33Dec 19, 2018Updated 7 years ago
- An automated framework for generating optimized partial charges for molecules☆40Aug 10, 2026Updated 3 weeks ago
- Projection of Future Mobility and Fuel Demand using Machine Learning☆23Oct 3, 2020Updated 5 years ago
- A library for writing chemical and biological data management systems☆10Oct 24, 2019Updated 6 years ago
- Python wrappers for the FirecREST API☆12Aug 25, 2026Updated last week