The official sources for the RDKit library

The official repository of Uni-pKa

React components integrating OpenChemLib

OpenAssistant is a chat-based assistant that understands tasks, can interact with third-party systems, and retrieve information dynamically to do so.

Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.

A simple PyTorch + PyTorch Lightning training pipeline for Leela Zero

Challenge details, inputs, and results for the SAMPL7 series of challenges

Message Passing Neural Networks for Molecule Property Prediction

Python API and command line interface for the numer.ai machine learning competition

Fork of '3D Zernike Descriptors' library from 3d research Uni-Bonn

The RDKit nodes for the KNIME Analytics Platform

Scalable, Portable and Distributed Gradient Boosting (GBDT, GBRT or GBM) Library, for Python, R, Java, Scala, C++ and more. Runs on single machine, Hadoop, Spark, Dask, Flink and DataFlow

Python module for quantum chemistry

Deep Learning for humans

scikit-learn: machine learning in Python