Machine learning workflows for the OpenADMET project
☆50May 21, 2026Updated this week
Alternatives and similar repositories for openadmet-models
Users that are interested in openadmet-models are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Toolkit for large scale ADMET modelling☆29Apr 27, 2026Updated 3 weeks ago
- Constant pH simulation with OpenMM☆19Mar 10, 2026Updated 2 months ago
- Fully automated high-throughput MD pipeline☆93Mar 11, 2026Updated 2 months ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆66May 7, 2026Updated 2 weeks 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.
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆17Apr 10, 2026Updated last month
- Repository for the 2024 OpenFE industry benchmark efforts☆39Oct 3, 2025Updated 7 months ago
- Quantum-mechanical molecular representations☆29Jan 27, 2026Updated 3 months ago
- 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
- ☆53Jan 15, 2026Updated 4 months ago
- ☆29Dec 19, 2022Updated 3 years ago
- ☆16Jun 23, 2025Updated 10 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆161May 14, 2026Updated last week
- Datagrok repository for ADMET property evaluation☆30Feb 21, 2025Updated last year
- 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.
- Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.☆56Mar 30, 2026Updated last month
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆305Feb 22, 2026Updated 3 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆49Jan 10, 2024Updated 2 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆53May 14, 2026Updated last week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Mar 13, 2026Updated 2 months ago
- Converts clipboard content to smiles and much more☆65Jun 6, 2024Updated last year
- MCP server that enables language models to interact with RDKit through natural language☆39May 4, 2026Updated 2 weeks ago
- Force fields produced by the Open Force Field Initiative☆185May 14, 2026Updated last week
- This is a generic C++ library that can be used to rapidly align two small molecules in 3D space, with shape - and optionally color - Tani…☆16Sep 3, 2025Updated 8 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 2 years ago
- energetic sorting of conformer rotamer ensembles☆10Sep 12, 2022Updated 3 years ago
- DataSAIL is a tool to split datasets while reducing information leakage.☆51Updated this week
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated last year
- Schrodinger-developed 2D Coordinate Generation☆49Jan 15, 2026Updated 4 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 3 years ago
- An application for configuring and running simulations with OpenMM☆81Oct 30, 2025Updated 6 months ago
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated last month
- STORMM: Structure and TOpology Replica Molecular Mechanics☆83Sep 11, 2025Updated 8 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.
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆100Jul 16, 2025Updated 10 months ago
- core data models of the Open Free Energy ecosystem☆40Apr 28, 2026Updated 3 weeks ago
- GNN models and Datasets for Halogen BDEs☆14Nov 2, 2023Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆55Apr 20, 2026Updated last month
- Data generation and submission scripts for the QCArchive ecosystem.☆36Apr 21, 2026Updated last month
- molfeat - the hub for all your molecular featurizers☆226May 27, 2025Updated 11 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆78Apr 6, 2026Updated last month