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100-shell-script-examples

Collection of shell scripts found on the internet

3d-generative-sbdd

💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)

3dinfomax

Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.

admet_ai

Training and prediction scripts for Chemprop models trained on ADMET datasets

advanced-selenium

Code and Materials for Advanced Selenium Workshops taught by Sauce Labs

advent-of-code-2020

advent-of-code-2021

aizynthfinder

A tool for retrosynthetic planning

algorithm-exercise

Data Structure and Algorithm notes. 数据结构与算法/leetcode/lintcode题解/

alphafold

Open source code for AlphaFold.

ambertools-openmm-md

Open Source, Mostly just clicking mouse to finish a simulation with Ambertools and OpenMM. It was designed to use locally but another notebook to finish the simulaiton on Colab was attached as well.

api_automation_test

接口自动化测试平台，已停止维护，看心情改改

apitestfw

demo api framework

apm_python

APMonitor Optimization Suite in Python

atom3d

ATOM3D: tasks on molecules in three dimensions

authentikat-jwt

JWT Scala Implementation - Claims based auth for Scala.

authly

auto3d_pkg

Auto3D generates low-energy conformers from SMILES/SDF

autodock-vina

AutoDock Vina

autograd

Efficiently computes derivatives of numpy code.

automation-best-practices

This is an Automation Best Practices workshop designed to teach testing through cross-functional automation

avenir

Set of Machine Learning and Stochastic Optimazion tools based on Hadoop, Spark and Storm https://pkghosh.wordpress.com/

awesome-algorithms-books

CLRS + Algorithhms by Robert Sedgewick, Kevin Wayne +Algorithm_design by Jon Kleinberg and Éva Tardos

awesome-cheminformatics

A curated list of Cheminformatics libraries and software.

awesome-denovo-papers

Awesome De novo drugs design papers

awesome-diffusion-categorized

collection of diffusion model papers categorized by their subareas

awesome-diffusion-models

A collection of resources and papers on Diffusion Models

awesome-equivariant-network

Paper list for equivariant neural network

awesome-generative-ai

A curated list of modern Generative Artificial Intelligence projects and services

awesome-molecular-generation

Awesome papers related to generative molecular modeling and design.