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Predict multiple protein conformations using sequence clustering and AlphaFold2.
ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the corresponding report easily
Useful functions for working with small molecules
Resources, Code, and Other things I use to teach Cheminformatics.
It's an general repository containing multiple script for several task into computational biophysics or biology.
Deep-learning models for Drug Discovery and Quantum Chemistry
This page will provide highly fast-running python scripts for biologists and biotechnologists. I want to develop my ideas to help my colleagues all over the world for saving their time during computational analyses.
A curated list of articles and tutorials to start with and understand generative AI
GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.
Repo for fragrl code for publication
Cloud-based molecular simulations for everyone
Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
An open set of tools for automating tasks relating to small molecules
List of molecular design using Generative AI and Deep Learning
This repository contains machine learning models, scripts, datasets, prediction results for PD-L1 inhibitors developed around the phenoxymethyl-biphenyl core scaffold
PDB analyzer and fixer for Amber simulations
Practical Cheminformatics Tutorials
Python for chemoinformatics
The official sources for the RDKit library
rdkit scripts making life easier
A Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database
Tez is a super-simple and lightweight Trainer for PyTorch. It also comes with many utils that you can use to tackle over 90% of deep learning projects in PyTorch.
Tool to predict water molecules placement and energy in ligand binding sites
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
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.