bwang-ecnu Goto Github PK
Type: User
Company: East China Normal University
Location: shanghai
Type: User
Company: East China Normal University
Location: shanghai
💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
This script automatically takes the csv file from schrodinger-maestro and converts it into a table for data analysis and publication
BAR and FEP method for free energy calculation
The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems, compatible with the AMBER20 and OpenMM 7 simulation packages.
Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
Get protein embeddings from protein sequences
Machine learning model for predicting the effection of point mutation to protein-protein binding free energy
A deep learning package for many-body potential energy representation and molecular dynamics
DFTB+ general package for performing fast atomistic simulations
generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
Project to predict drug molecules properties with Deep Learning
This project is a reimplementation of the models introduced in the following papers: "Multiobjective de novo drug design with recurrent neural networks and nondominated sorting", "REINVENT 2.0: An AI Tool for De Novo Drug Design", "Hierarchical generation of molecular graphs using structural motifs", "Mol-CycleGAN: a generative model for molecular optimization", "Multi-objective de novo drug design with conditional graph generative model" and "Graph convolutional policy network for goal-directed molecular graph generation".
OOD Dataset Curator and Benchmark for AI-aided Drug Discovery
Evolutionary Scale Modeling (esm): Pretrained language models for proteins
Code for DNNs in the ExCAPE-Project
A fast solver for large scale MBAR/UWHAM equations
Benchmark set for relative free energy calculations.
A template repo to rapidly build and deploy web apps for data science projects. Built with Flask and Dash on a PostgreSQL database, complete with a user login.
fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in
Experimental and calculated small molecule hydration free energies
JavaFX based viewer and editor for molecules and proteins with surfaces
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
Unix, R and python tools for genomics and data science
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.