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.☆13May 18, 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 last year
- ExaWorks SDK☆11Feb 1, 2024Updated 2 years ago
- 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.
- Create new MOFs by combining generative AI and simulation on HPC☆29May 30, 2026Updated 2 weeks ago
- cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effe…☆31Updated this week
- 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 last year
- ☆16Sep 30, 2024Updated last year
- A collection of molecular optimisers and property calculators for use with stk.☆24May 18, 2026Updated 3 weeks ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆22Sep 23, 2025Updated 8 months ago
- Rick Cogley's dotfiles, managed by gnu stow, spit and gum.☆12Updated this week
- ☆26Apr 17, 2026Updated last month
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- ☆30May 12, 2026Updated last month
- Standard interface for collecting HPC run metadata☆16Nov 7, 2025Updated 7 months ago
- Savoie Group's Yet Another Reaction Program for high-thoughput chemical reaction characterization☆28Updated this week
- ICLR 2023: Learning to Extrapolate: A Transductive Approach☆11Aug 15, 2023Updated 2 years ago
- drugdesign.org source of truth☆29Feb 18, 2024Updated 2 years ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated this week
- Main repository for the Modular Autonomous Discovery for Science (MADSci) Framework☆59Updated this week
- 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.
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 7 months ago
- UQ4DD: Uncertainty Quantification for Drug Discovery☆18Aug 4, 2025Updated 10 months ago
- Sire Molecular Simulations Framework☆67May 29, 2026Updated 2 weeks ago
- Bayesian MPNNs for Molecular Property Prediction☆30Dec 30, 2020Updated 5 years ago
- ☆13Dec 22, 2025Updated 5 months ago
- JSDev.Space recreated with Astro☆25Updated this week
- Julia library for visualization and annotation medical images, specialized particularly for rapid development segmentation of 3 dimension…☆16Jul 2, 2025Updated 11 months ago
- Script to check required packages for Schrödinger suite on Linux machine☆13Updated this week
- 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.
- 2D/3D generation for small compounds☆33Feb 2, 2020Updated 6 years ago
- Live resume using Latex, GitHub Actions and Cloudflare Workers, R2.☆22Sep 18, 2025Updated 8 months ago
- An automated framework for generating optimized partial charges for molecules☆39Updated this week
- ☆19Aug 28, 2025Updated 9 months ago
- Open Source Mycetoma's First Series of Molecules☆10Sep 22, 2025Updated 8 months ago
- Modular deep learning framework for chemical reactions☆71May 12, 2026Updated last month
- A library for writing chemical and biological data management systems☆10Oct 24, 2019Updated 6 years ago