Toolkit for large scale ADMET modelling
☆31Nov 2, 2026Updated this week
Alternatives and similar repositories for openadmet-toolkit
Users that are interested in openadmet-toolkit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Machine learning workflows for the OpenADMET project☆63Updated this week
- Tutorial for the OpenADMET-PXR blind challenge☆12Jul 23, 2026Updated 3 months ago
- A Python package that uses stratified sampling to sample the chemical space around different chemical Series.☆12Sep 19, 2026Updated last month
- Open-source SBDD toolkit for standardized import of binding poses, restrained OpenMM minimization, pose QC, protein-ligand interaction an…☆22Sep 11, 2026Updated last month
- Plugin to show molecule images on mouseover using RDKit and Altair☆11May 15, 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.
- ANNalog package☆28Aug 27, 2026Updated 2 months ago
- An introduction to small molecule drug design with practicals☆15Sep 10, 2026Updated last month
- Foster the development of impactful AI models in drug discovery.☆146Aug 22, 2025Updated last year
- An application for configuring and running simulations with OpenMM☆84Oct 30, 2025Updated last year
- ☆107Feb 15, 2024Updated 2 years ago
- MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational d…☆10Sep 1, 2020Updated 6 years ago
- Atom-JEPA: Joint-Embedding Predictive Architecture for 3D Atomistic Systems☆14Updated this week
- Tutorial for the ExpansionRx-OpenADMET blind challenge☆15Dec 9, 2025Updated 10 months ago
- Molecular filtering for drug discovery.☆80Updated 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.
- Structural optimization of drug molecules by generative deep learning.☆18Apr 9, 2026Updated 6 months ago
- Datagrok repository for ADMET property evaluation☆39Sep 8, 2026Updated last month
- Structural analysis tools for OpenFE free energy calculations, built on MDAnalysis.☆22Oct 30, 2026Updated last week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 6 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆42Sep 21, 2026Updated last month
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆23Feb 20, 2025Updated last year
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆133Updated this week
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆69Updated this week
- ☆10Apr 19, 2026Updated 6 months 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.
- Code for GP-MoLFormer + pair-tuning☆19Sep 18, 2025Updated last year
- ☆17Oct 1, 2025Updated last year
- Constant pH simulation with OpenMM☆21Aug 14, 2026Updated 2 months ago
- PIDGINv4☆13Mar 15, 2022Updated 4 years ago
- Computer-aided synthesis planning☆60Updated this week
- The Open Free Energy toolkit☆346Updated this week
- Tutorial for the OpenADMET CYP blind challenge☆12Updated this week
- Official Code Repo for LinkLlama☆15Oct 12, 2026Updated 3 weeks ago
- Community-Maintained Version of mordred☆113Updated this week
- 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.
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆357Feb 22, 2026Updated 8 months ago
- ☆31Jun 30, 2026Updated 4 months ago
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated last year
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated last month
- A toolbox for Alphafold-related workflows☆23Sep 7, 2026Updated last month
- MolFaith is a benchmark for evaluating the faithfulness of feature-attribution methods in molecular machine learning.☆10Oct 9, 2026Updated 3 weeks ago
- Structure-informed machine learning for kinase modeling☆61Oct 26, 2026Updated last week