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aizynthtrain

Tools to train synthesis prediction models

autodock-vina

AutoDock Vina

brew

🍺 The missing package manager for macOS (or Linux)

codes_for_articles

covalent-fragment-library

deeplearninglifesciences

Example code from the book "Deep Learning for the Life Sciences"

handson-ml2

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.

notebook

Jupyter Interactive Notebook

online-chem

Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.

openochem

pdb-tools

A dependency-free cross-platform swiss army knife for PDB files.

practical_cheminformatics_posts

Practical Cheminformatics Blog Posts

protein-degradation

pumpkin-book

《机器学习》（西瓜书）公式推导解析，在线阅读地址：https://datawhalechina.github.io/pumpkin-book

pymdmix

python

《笨方法学 Python》（Learn Python the Hard Way）学习笔记

python-100-days

Python - 100天从新手到大师

pyvol

volume calculation and segmentation

rdkit-orig

Older clone of the RDKit subversion repository at http://sourceforge.net/projects/rdkit/

sailvina

SailVina重构增强版

synt-on

Open-source tool for synthons-based library design.

targeting2019-ncov

Information sharing portal about nCov/SARS/MERS for drug discovery

tensorflow-handbook

简单粗暴 TensorFlow 2 | A Concise Handbook of TensorFlow 2 | 一本简明的 TensorFlow 2 入门指导教程

tensorflow-tutorial

Tensorflow tutorial from basic to hard

tensorflow_learning_notes

tensorflow学习笔记，来源于电子书：《Tensorflow实战Google深度学习框架》

tf-tutorials

a tutorials for deep learning course.

tools

Tools and scripts I wrote and regularly use