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A library for building, manipulating, analyzing and automatic design of molecules, including a genetic algorithm.

ChemFormula provides a class for working with chemical formulas. It allows parsing chemical formulas, calculating formula weights, and generating formatted output strings (e.g. in HTML, LaTeX, or Unicode).

A library for processing, analyzing and modeling spectroscopic data.

A toolkit for visualizations in materials informatics.

Predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

This package provides a periodic table of the elements with support for mass, density and xray/neutron scattering information.

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

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

Hierarchical Generation of Molecular Graphs using Structural Motifs.

A Python program to compute quasi-harmonic thermochemical data from Gaussian frequency calculations.

Ensemble of automated QM workflows that can be run through jupyter notebooks, command lines and yaml files.