chemalot: a command-line cheminformatics open-source package

lwreg is a lightweight registration system for chemical registration and data storage.

Loss function which directly targets ROC-AUC

Auto3D generates low-energy conformers from SMILES/SDF

A client interface to the QCArchive Project (read-only image of QCFractal)

Geometry optimization code that includes the TRIC coordinate system

This program was designed to calculate the data points needed to train the artificial neural network potential energy surface. The program is still in use in the current project. It is written in C…

OpenMM is a toolkit for molecular simulation using high performance GPU code.

SchNet - a deep learning architecture for quantum chemistry

An R package for fitting Quinlan's Cubist regression model

chemalot_knime: a KNIME extension to auto-generate command-line KNIME nodes

ANI-1 neural net potential with python interface (ASE)

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology