irrelevant2021

hello-algo

《Hello 算法》：动画图解、一键运行的数据结构与算法教程。支持 Python, Java, C++, C, C#, JS, Go, Swift, Rust, Ruby, Kotlin, TS, Dart 代码。简体版和繁体版同步更新，English version ongoing

HowToCook

程序员在家做饭方法指南。Programmer's guide about how to cook at home (Simplified Chinese only).

Python

最良心的 Python 教程：

Phoenix-ELN

Electronic lab notebook for organic chemistry

Uni-Mol

Official Repository for the Uni-Mol Series Methods

RoseTTAFold-All-Atom

openui

OpenUI let's you describe UI using your imagination, then see it rendered live.

QSARtuna

QSARtuna: QSAR model building with the optuna framework

deepchem

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

REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

PROTACable

PROTACable is an end-to-end in-silico design toolkit for novel PROTACs

synergy-binaries

The latest freely available Synergy binaries

chemprop

Message Passing Neural Networks for Molecule Property Prediction

ChemSpaceAL

ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation

PROTAC_ternary

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

aizynthfinder

A tool for retrosynthetic planning

project-based-learning

Curated list of project-based tutorials

Stirling-PDF

#1 Locally hosted web application that allows you to perform various operations on PDF files

ASKCOS

Software package for computer aided synthesis planning

KDS

KDS software for Kinase Drug Selectivity

seekr2

Simulation-Enabled Estimation of Kinetic Rates - Version 2

PubChemPy

Python wrapper for the PubChem PUG REST API.

feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits

perses

Experiments with expanded ensembles to explore chemical space

PROTAC-Model

Integrative modeling of PROTAC-mediated ternary complex

DeepPROTACs

molecular_design_with_beam_search

PyRosetta.notebooks

Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design

mermaid