GoodVibes

github.com/bobbypaton/goodvibes

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

Sourced from

  • Awesome Python Chemistrygithub.com/bobbypaton/goodvibes

Related resources

Hierarchical Generation of Molecular Graphs using Structural Motifs.

Stale4383 years ago
Python
MIT

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

Active3612 months ago
Python
LGPL-2.1

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

Active2845 months ago
Python
MIT

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

Active2654 months ago
Python
BSD-3-Clause

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).

Idle337 months ago
Python
MIT

A toolkit for visualizations in materials informatics.