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autogl

An autoML framework & toolkit for machine learning on graphs.

chemprop

Message Passing Neural Networks for Molecule Property Prediction

coding-problems

Solutions for various coding/algorithmic problems and many useful resources for learning algorithms and data structures

core

CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)

deep-drug-coder

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

densityplot

A electron density difference calculation and visualization by Python Matplot for computational chemistry

descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning

dl4chem-mgm

dtnn_7ib

This is a deep learning model used to predict molecular energy

fancyss_history_package

科学上网插件的离线安装包储存在这里

fragment_based_retrosynthesis

Program and data for fragment-based retrosynthesis planning

full-speed-python

Full Speed Python: a book for self-learners

geckodriver

WebDriver for Firefox

guacamol_baselines

Baselines models for GuacaMol benchmarks

knime-node-collection

KNIME feature for all 3D-e-Chem nodes

learn-python

📚 Playground and cheatsheet for learning Python. Collection of Python scripts that are split by topics and contain code examples with explanations.

learn-python3

Jupyter notebooks for teaching/learning Python 3

lua-nginx-redis

:hibiscus: Redis、Lua、Nginx、OpenResty 笔记和资料

mol-cycle-gan

Mol-CycleGAN - a generative model for molecular optimization

molcalc

MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

openchem

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

patent-reaction-extraction

Text mining of chemical reactions

pidginv2

PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)

prop_gen

A novel hybrid method for generating molecules with desired property scores.

pychem

Various python script about cheminformatics.

python

All Algorithms implemented in Python

python-knowledge-handbook

Python Knowledge Handbook by Python数据之道， website： http://liyangbit.com/

python-programming-exercises

100+ Python challenging programming exercises

python_reference

Useful functions, tutorials, and other Python-related things