Find open-source science resources

A library containing basis sets for use in quantum chemistry calculations. In addition, this library has functionality for manipulation of basis set data.

A package for working with nuclear magnetic resonance (NMR) data including functions for reading common binary file formats and processing NMR data.

A tool and library for creating quantum chemistry input files.

Calculate mass, elemental composition, and mass distribution spectrum of a molecule given by its chemical formula, relative element weights, or sequence.

Makes alchemical free energy calculations easier by leveraging the full power and flexibility of the PyData stack.

A module for solving and visualizing the Schrödinger equation.

Open Drug Discovery Toolkit, a modular and comprehensive toolkit for use in cheminformatics, molecular modeling etc.