greatlse

atomsk

Atomsk: a tool for manipulating and converting atomic data files -

excel-cdk

Enable chemical informatics functionality in MS Excel spreadsheets

plp-semantic-ui

Build beautiful interactive web reports and web apps.

rdkit-scripts

aizynthfinder

A tool for retrosynthetic planning

biskit

A Python platform for Structural Bioinformatics

chainer-chemistry

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

Chemistry.NET

chemopy

Cloned from the chemopy google project

chemprop

Message Passing Neural Networks for Molecule Property Prediction

DECIMER

Deep Learning for Chemical Image Recognition (DECIMER)

duck

Dynamic Undocking

e3fp

3D molecular fingerprints

homebrew-cheminformatics

Cheminformatics formulae for the Homebrew package manager

ipython_notebooks

examples of statistical methods and data analysis in python

LillyMol

LillyMol Public Code

molpher-lib

C++/Python Library for Systematic Chemical Space Exploration

ochem_predict_nn

oddt

Open Drug Discovery Toolkit

pipelines

Containerised components for cheminformatics and computational chemistry

pipelines-utils

Common utilities for all pipeline projects

py4chemoinformatics

Python for chemoinformatics

rdkit_java

RDKit with Java bindings

Reaction_condition_recommendation

ReactionDecoder

Reaction Decoder Tool (RDT)

SECSE

Systemic Evolutionary Chemical Space Exploration for Drug Discovery

SMILESbasedSimilarityKernels

think-in-java

Thinking in Java (Java 编程**)

TURTLE

GAMESS/TURTLE code

WebSiteUseful

🍅 翻墙！科学上网，免费ss帐号分享、ssr订阅源，免费VPN下载，获取及使用教程请看：https://github.com/loremwalker/fq-book