Reinforcement learning environments for drug discovery
☆19Aug 23, 2024Updated 2 years ago
Alternatives and similar repositories for drug-gym
Users that are interested in drug-gym are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Oct 28, 2026Updated 2 weeks ago
- ☆10Jul 3, 2023Updated 3 years ago
- core data models of the Open Free Energy ecosystem☆45Updated this week
- Cloud-based Drug Binding Structure Prediction☆54Aug 27, 2026Updated 2 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.
- Recipes and protocols for molecular free energy calculations based on openmmtools/perses and Open Free Energy toolkits☆21Oct 7, 2026Updated last month
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆25Oct 5, 2026Updated last month
- Lab policies, training, style guides, etc.☆35Jul 25, 2026Updated 3 months ago
- Optimize classical force field parameters against reference data☆12Updated this week
- Package for consistent reporting of relative free energy results☆43Nov 2, 2026Updated last week
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- Model Evaluation Toolkit☆28Apr 17, 2019Updated 7 years ago
- 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.
- OpenMM testbed for constant-pH methodologies.☆26Sep 20, 2021Updated 5 years ago
- Tool collection to integrate and mix OpenEye and OpenMM☆14Jul 17, 2023Updated 3 years ago
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆19Sep 12, 2023Updated 3 years ago
- Topological Data Analysis on protein structures from crystalized structures and AlphaFold DB.☆12Feb 4, 2026Updated 9 months ago
- Python3 script extracting geometry from Gaussian output file☆12Nov 15, 2024Updated last year
- Automatic CHARMM-GUI browser interaction with Python☆21Mar 20, 2023Updated 3 years ago
- ☆11Nov 26, 2025Updated 11 months ago
- ☆10Jul 24, 2022Updated 4 years ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- 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.
- Automatically prepare structures from the PDB for molecular dynamics simulation☆15Updated this week
- Data generation and submission scripts for the QCArchive ecosystem.☆36Oct 22, 2026Updated 3 weeks ago
- Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …☆10Dec 8, 2016Updated 9 years ago
- Winter is coming...☆15Jan 23, 2019Updated 7 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆14Apr 19, 2021Updated 5 years ago
- Force fields produced by the Open Force Field Initiative☆195Updated this week
- ☆13May 15, 2024Updated 2 years ago
- A python API for fragalysis (fragalysis.diamond.ac.uk)☆13May 22, 2023Updated 3 years ago
- Data from the COVID Moonshot project☆22Nov 9, 2023Updated 3 years ago
- 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.
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆59May 3, 2024Updated 2 years ago
- A series of scripts that facilitate the prediction of user-defined protein structural properties using AlphaFold2☆12Aug 28, 2023Updated 3 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆61Nov 2, 2026Updated last week
- ☆65Jun 30, 2025Updated last year
- The Vini in silico model of cancer☆12Nov 2, 2026Updated last week
- References, presentations and other resources☆15Oct 31, 2023Updated 3 years ago
- ☆18Aug 5, 2023Updated 3 years ago
Are these results useful?