Xiangyang2017

Xiangyang2017's Stars

• Ligo-Biosciences/AlphaFold3

  Open source implementation of AlphaFold3

  Language:Python75953

• DanielEss-lab/mecpro

  Python mimium energy crossing point program

  Language:Python3

• patonlab/wSterimol

  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents

  Language:Python2710

• vicdus/uscis-case-statistics

  Language:TypeScript9431

• itsuhane/SwitchKey

  Automatically activate the correct input source.

  Language:Swift92156

• whomwah/qlstephen

  A QuickLook plugin that lets you view plain text files without a file extension

  Language:Objective-C2.7k161

• Homebrew/brew

  🍺 The missing package manager for macOS (or Linux)

  Language:Ruby40.9k9.6k

• ricalmang/chemxls

  Chemxls can recursively analyze directories and mine data from some of the most common computational chemistry input and output files. This data is then organized, on an easily configurable way, into an user friendly Spreadsheet document that containing raw data, processed data or Hyperlinks to aditional data.

  Language:Python194

• grimme-lab/xtb

  Semiempirical Extended Tight-Binding Program Package

  Language:Fortran568144

• crest-lab/crest

  CREST - A program for the automated exploration of low-energy molecular chemical space.

  Language:Fortran19842

• duartegroup/autodE

  automated reaction profile generation

  Language:Python16751

• ohmyzsh/ohmyzsh

  🙃 A delightful community-driven (with 2,400+ contributors) framework for managing your zsh configuration. Includes 300+ optional plugins (rails, git, macOS, hub, docker, homebrew, node, php, python, etc), 140+ themes to spice up your morning, and an auto-update tool that makes it easy to keep up with the latest updates from the community.

  Language:Shell173k25.8k

• dsvatunek/autoDIAS

  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis

  Language:Python155

• jax-md/jax-md

  Differentiable, Hardware Accelerated, Molecular Dynamics

  Language:Jupyter Notebook1.2k189

• jaimergp/easymecp

  Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian

  Language:Python159

• p-scott17/Intro2Unix

  Language:Shell2

• alexbbrummer/introductory_python_collaboratory

  Language:Jupyter Notebook21

• grimme-lab/xtb_docs

  Language:Python3535

• Qiskit/qiskit-tutorials

  A collection of Jupyter notebooks showing how to use the Qiskit SDK

  Language:Jupyter Notebook2.3k1.3k

• patonlab/Kinisot

  Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

  Language:Python204

• patonlab/Sterimol

  Calculate Sterimol Parameters from Sructure Input/Output Files

  Language:Python207

• luchini18/GoodVibes

  Calculate corrections to thermochemical data from Gaussian output files

  Language:Python11

• Qiskit/qiskit

  Qiskit is an open-source SDK for working with quantum computers at the level of extended quantum circuits, operators, and primitives.

  Language:Python5.1k2.3k

• jupyter/jupyter

  Jupyter metapackage for installation, docs and chat

  Language:Python14.9k4.1k