Chemwzd

d2l-zh

《动手学深度学习》：面向中文读者、能运行、可讨论。中英文版被70多个国家的500多所大学用于教学。

awesome-cheatsheets

超级速查表 - 编程语言、框架和开发工具的速查表，单个文件包含一切你需要知道的东西 :zap:

umap

Uniform Manifold Approximation and Projection

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

xtb

Semiempirical Extended Tight-Binding Program Package

ParmEd

Parameter/topology editor and molecular simulator

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

NeuralForceField

Neural Network Force Field based on PyTorch

rdkit_summary

rdkit总结与实践

acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

autodE

automated reaction profile generation

foyer

A package for atom-typing as well as applying and disseminating forcefields

pyvoro

2D and 3D Voronoi tessellations: a python entry point for the voro++ library

xtb-python

Python API for the extended tight binding program package

TheWorldAvatar

A knowledge-graph-based digital twin of the world.

alchemical-best-practices

Best practice document for alchemical free energy calculations going to livecoms journal

openff-recharge

An automated framework for generating optimized partial charges for molecules

3D-Voronoi-GPU

Source code for paper "Parallel Computation of 3D Clipped Voronoi Diagrams"

MD_LJP

An elementary MD simulation program written in python

GLAMOUR

Graph Learning over Macromolecule Representations

mofun

cgbind

metallocage construction and binding affinity calculations

pywindow

pyWINDOW is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and molecular dynamics trajectories of these.

molecularvolume

Utilities for molecular volume calculation

VOID

Library to dock molecules in crystal structures, including nanoporous materials

PyMoVE

Library and utilities for training volume estimation models with PyMoVE.

cavity-volumes-pbc

Voronoi-based calculation of cavities inside molecular dynamics models with periodic boundary conditions

pymsmt

Python Metal Site Modeling Toolbox