Stars
material for cheminfo tutorial
An Open-Source Molecular Builder and Free Energy Preparation Workflow
Python for chemoinformatics
A cross-platform library and command-line tool that extracts the currently playing track in Traktor and optionally outputs to a file with configurable formatting.
Public data for the book Python for Bioinformatics
Python for chemoinformatics
Library for reading and writing chemistry files
A Python script for rendering cube files generated by Psi4
An implementation of the Free-Wilson SAR analysis method using the RDKit
SchNetPack - Deep Neural Networks for Atomistic Systems
A package to identify matched molecular pairs and use them to predict property changes.
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)
Tutorials to learn how to work with the RDKit
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Autoencoder network for learning a continuous representation of molecular structures.
Python Redmine is a library for communicating with a Redmine project management application
TensorFlow Tutorial and Examples for Beginners (support TF v1 & v2)
Convolutional nets which can take molecular graphs of arbitrary size as input.
openFDA is an FDA project to provide open APIs, raw data downloads, documentation and examples, and a developer community for an important collection of FDA public datasets.
Modern Flask framework with zero-config frontend (Vue 3 + Vuetify 3), production-ready auth (2FA, passkeys, OAuth), and AI-native development. No webpack, no node_modules, just Python