openfreeenergy Goto Github PK
Name: Open Free Energy
Type: Organization
Blog: https://openfree.energy
Name: Open Free Energy
Type: Organization
Blog: https://openfree.energy
Package for consistent reporting of relative free energy results
Notebooks demonstrating how to do simple tasks related to free energy calculations.
Daemonless campaign-scale simulation orchestration
grand unified free energy by OpenFE
Repository for the 2024 OpenFE industry benchmark efforts
This is an package contains tools for setting up hybrid-topology FE calculations
Algorithms for various Network Layouts and Tooling for planning FE Calculations
Github fork of https://simtk.org/svn/leadoptmap/
Alchemical mutation scoring map
The python implementation of the MMTF API, decoder and encoder.
Sphinx theme for Open Free Energy software based on the PyData theme.
Materials and assets for the 2024 OMSF workshop
The Open Free Energy toolkit
A conda-smithy repository for openfe.
Gromacs-based protocols for Open Free Energy
experimental toybox
Helper classes for Pydantic compatibility in the OpenFF stack
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
A common units module for the OpenFF software stack
OpenMM is a toolkit for molecular simulation using high performance GPU code.
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Experiments with expanded ensembles to explore chemical space
Protein-Ligand Benchmark Dataset for Free Energy Calculations
The official sources for the RDKit library
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.