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Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a pdb file, create the simulation system (box, add water and ions) and run minimisation, equilibration and production run.
assorted scripts for working with gromacs
Auxiliary tools for automated atomistic and coarse-grained molecular dynamics simulations using gromacs
A collection of the group's presentations.
This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data
An interface to the GROVER model for molecule featurization
Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space
R package of utility functions for GATK
Gene Set Enrichment Analysis in Python
{gslnls}: GSL nonlinear least-squares fitting in R
Variational AutoEncoder using Graph Scattering
Generalizability Theory for Information Retrieval Evaluation
GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.
Official code of Graph Truncated Attention for Retrosynthesis in AAAI2021
Guide Tree Merger
Benchmarks for generative chemistry
Lists of molecules for the GuacaMol objectives.
Baselines models for GuacaMol benchmarks
Tutorials for various workflows I've created e.g. homology modeling, score-based pharmacophore model classification.
Ancillary code to facilitate prediction of retrosynthesis reactions.
Grammar Variational Autoencoder for Smiles.
Implementation of the GVP-Transformer, which was used in the paper "Learning inverse folding from millions of predicted structures" for de novo protein design alongside Alphafold2
A toolkit for developing and comparing reinforcement learning algorithms.
A Tidy Framework to Hack Gene Expression Signatures
Fast, sensitive and accurate integration of single-cell data with Harmony
Demo of reactivity prediction of hydrogen atom transfer (HAT) reaction via machine learning
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.