Implementation of Torsional Diffusion for Molecular Conformer Generation...
ANI-1 neural net potential with python interface (ASE)
AI molecular design tool for de novo design, scaffold hopping, R-group r...
The chemistry library you were waiting for
overview of datasets for ML in chemistry
A python package for accessing various properties of elements, ions and ...
OPEM (Open Source PEM Fuel Cell Simulation Tool)
Graph-based molecule modeling toolkit for cheminformatics
:triangular_ruler: Orthogonal polynomials in all shapes and sizes.
Scientific Computing for Chemists text for teaching basic computing skil...
Avogadro is an advanced molecular editor designed for cross-platform use...
Notebook-integrated tools for molecular simulation and visualization
Pytorch differentiable molecular dynamics
A Python package for chemical engineering