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fullmonte

Automated Monte Carlo Conformational Searching with Python

gb_ga

graph-based genetic algorithm for de novo molecular design

gdpy

Generating Deep Potential with Python

github520

:kissing_heart: 让你“爱”上 GitHub，解决访问时图裂、加载慢的问题。（无需安装）

gln

Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network

gnn-sc-afir

gr2moc

Interface Fortran90 code between GRRM14 and MOPAC

grrm2xtb

A python3 script to use XTB for GRRM.

grrmtools

Tools for GRRM job anaysis

hellogithub

:octocat: 分享 GitHub 上有趣、入门级的开源项目。Share interesting, entry-level open source projects on GitHub.

heron

irc_scripts

一些制作Gaussian程序跑出IRC每个点的DORI和Mayer键级分析的脚本。

janus

Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"

kgcn

A graph-based deep learning framework for life science

liaoxuefeng-tutorials

用 Python 自动整理廖雪峰的 Git, Python 2/3, JavaScript 教程，保存为 HTML 格式，可用于制作电子书

mepplot

A GUI program for plotting Minimal energy path on potential energy surface.

micki

Object-oriented microkinetic modeling package using ASE

mlp_tutorial

moleculargsm

code for single-ended and double-ended molecular GSM

morfeus

A Python package for calculating molecular features

neb

Nudged-Elastic Band implementation in python

nest

NEST Volume

neuralforcefield

Neural Network Force Field based on PyTorch

nn-ensemble-relaxer

Local geometry optimizer for molecules and crystals based on active learning with neural network ensemble

normal_mode_sampling

oareactdiff

An object-aware diffusion model for generating chemical reactions

papers-for-molecular-design-using-dl

List of molecular design using Generative AI and Deep Learning

pl-moga

Pareto Lighthouse Multiobjective Genetic Algorithm for the de novo design of transition metal complexes.

psevolve

PSEvolve is a graph-based genetic algorithm for molecular design

pyaimd

A program for ab initio molecular dynamics