bieniekmateusz Goto Github PK
Name: Mateusz Bieniek
Type: User
Bio: Computational chemist.
Location: UK
Name: Mateusz Bieniek
Type: User
Bio: Computational chemist.
Location: UK
Trying out absolv
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
A fork of AutoDock Vina (http://vina.scripps.edu). Updated to boost 1.70. Simplified the build process.
SOMD and OMMT starting files
RBFE input files for the reproduction of the study case sarscov2-3toR in rgroup package.
A conda-smithy repository for fegrow.
A tool for setting up free energy simulations.
Systematic force field optimization.
C-library for calculating Solvent Accessible Surface Areas
FreeSASA Python Module
Google active learning
A collection of 'solutions' to Google Hashcodes.
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
High level API for using machine learning models in OpenMM simulations
Protein-Ligand Benchmark Dataset for Free Energy Calculations
Workflow for an MD simulation of a protein-ligand complex in water with openmm
Scripts and files related to the publications
Rewritten version of Matteo Ferla's unofficial python API to SmallWorld
Python implementation of the multistate Bennett acceptance ratio (MBAR)
Examples of applications of pymbar to various problems in simulation and experiment
Exploratory PyMOL-MDAnalysis molecular visualization system.
PyMOL Testing Framework
Python implementation of the fast rmsd and optimal rotation matrix method by Douglas Theobald and Pu Liu
An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
Quantum Mechanical Bespoke Force Field Derivation Toolkit
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.