cctk

Chemistry Analysis Toolkit

A Python-based toolkit for automating computational chemistry tasks and data analysis from quantum chemistry software output files

Python-based library for working with computational chemistry files

GitHub

13 stars
2 watching
3 forks
Language: Python
last commit: 6 months ago

Related projects:

Repository Description Stars
cclib/cclib A Python library for parsing and analyzing output files from computational chemistry packages 339
hughesadam87/scikit-spectra A toolkit for explorative spectroscopy using Python and pandas. 94
epam/indigo A comprehensive toolkit for chemistry and molecule analysis, including search engines, visualization tools, and data manipulation utilities. 318
oddt/oddt A comprehensive toolkit for cheminformatics and molecular modeling tasks 424
fair-chem/fairchem A collection of machine learning methods and tools for materials science and quantum chemistry. 929
cdk/cdk A Java library for cheminformatics and bioinformatics, providing data structures, algorithms, and tools for analyzing molecules and reactions. 501
psi4/psi4numpy An interactive quantum chemistry framework combining Psi4 and Numpy for education and development 351
pik-copan/pyunicorn An object-oriented Python package for analyzing complex networks and time series data 201
coralnet/coralnet A website and toolset for image analysis and machine learning, providing resources and documentation. 57
morganjwilliams/pyrolite A Python package for working with geochemical data and creating visualizations. 137
dissectmalware/officeforensictools A Python-based collection of tools for gathering forensic information from Office documents 26
pdaian/mev A toolset for modeling and analyzing the extractable value of mining operations using Python. 125
icwallis/fractoolbox A collection of Python tools for analyzing borehole images and assessing reservoir geomechanics. 58
cltk/cltk A Python library offering natural language processing capabilities for pre-modern languages 843
vprusso/toqito A Python library providing numerical tools for studying quantum information objects 157