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A toolkit for visualizations in materials informatics.

A library for processing, analyzing and modeling spectroscopic data.

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

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

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

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

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

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).

Hierarchical Generation of Molecular Graphs using Structural Motifs.

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