Toolkit for large scale ADMET modelling
☆29Apr 27, 2026Updated last 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☆47Apr 27, 2026Updated last week
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆15Jan 16, 2026Updated 3 months ago
- Datagrok repository for ADMET property evaluation☆29Feb 21, 2025Updated last year
- Bacting is an open-source platform for chemo- and bioinformatics based on Bioclipse that defines a number of common domain objects and wr…☆21Apr 18, 2026Updated 2 weeks ago
- Molecular filtering for drug discovery.☆73May 19, 2025Updated 11 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆105Feb 15, 2024Updated 2 years ago
- ☆67Mar 16, 2025Updated last year
- Foster the development of impactful AI models in drug discovery.☆141Aug 22, 2025Updated 8 months ago
- Experiments for the method comparison paper.☆38Oct 3, 2025Updated 7 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆74Jan 8, 2023Updated 3 years ago
- A Python framework for structural bioinformatics.☆14Jan 20, 2024Updated 2 years ago
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆54Feb 25, 2026Updated 2 months ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 4 years ago
- Structure-informed machine learning for kinase modeling☆61Updated this week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Cloud-based molecular docking for everyone☆12Jul 1, 2024Updated last year
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆41Mar 3, 2026Updated 2 months ago
- In process work on active learning tutorials☆10Feb 19, 2024Updated 2 years ago
- Non-covalent index plots in molecular systems.☆20Sep 6, 2017Updated 8 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Mar 30, 2026Updated last month
- ☆23Apr 3, 2026Updated last month
- End-to-end ML workflow based on the talk I gave in CHE596.☆12Jul 26, 2024Updated last year
- Tutoriales de Quimioinformática aplicada al diseño de fármacos☆20Mar 28, 2025Updated last year
- Computation of the drug-target relative residence times from RAMD simulations☆21Aug 29, 2024Updated 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.
- Tools for molecular Docking☆27Jul 24, 2025Updated 9 months ago
- MolModa provides a secure, accessible environment where users can perform molecular docking entirely in their web browsers.☆20Apr 25, 2026Updated last week
- Official implementation of "BInD: Bond and Interaction-Generating Diffusion Model for Multi-Objective Structure-Based Drug Design" (Advan…☆31Jul 24, 2025Updated 9 months ago
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated last year
- ☆14Nov 5, 2024Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆47Apr 27, 2026Updated last week
- A fragment-based molecular assembly toolkit☆44Apr 28, 2026Updated last week
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆22Feb 20, 2025Updated last year
- Arduino Sketch for controlling WS2812 RGB Led Strip + Audio Visualizer☆26Nov 22, 2023Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Fully automated high-throughput MD pipeline☆89Mar 11, 2026Updated last month
- User friendly molecular dynamics simulation combining Modeller, OpenMM and Google Colab: A complete guide☆20Updated this week
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆54Apr 20, 2026Updated 2 weeks ago
- The repository contains the network and the related scripts for encoder-decoder based Chemical Image Recognition☆103Jan 30, 2025Updated last year
- Python program for modelling and simulating polymers.☆41Apr 16, 2026Updated 2 weeks ago
- ☆18Sep 16, 2024Updated last year
- This repo contains the results data for Round 2 of EGFR Protein Design Competition.☆19Mar 18, 2025Updated last year