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Name: Jeff Warrington
Type: User
Bio: Organic chemist and drug discovery data scientist living near Boston, MA
Location: Arlington, MA
Name: Jeff Warrington
Type: User
Bio: Organic chemist and drug discovery data scientist living near Boston, MA
Location: Arlington, MA
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
PDBFixer fixes problems in PDB files
Experiments with expanded ensembles to explore chemical space
Development version of plumed 2
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
Practical Machine Learning Course Project
Programming Exercise 2 Solution
Solution to Programming Assignment 3 from Coursera "R Programming"
Repository for Programming Assignment 2 for R Programming on Coursera
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
Ray is a unified framework for scaling AI and Python applications. Ray consists of a core distributed runtime and a set of AI Libraries for accelerating ML workloads.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Peer Assessment 1 for Reproducible Research
A machine learning approach to predicting protein-ligand binding affinity.
R Programming Course by R. Peng
A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD
My clone repository
Weighted Ensemble Data Analysis and Plotting
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
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.