Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
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Updated
Jun 5, 2024 - C++
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
Library for reading and writing chemistry files
Documentation and development website for Avogadro2
QSARtuna: QSAR model building with the optuna framework
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Real time monitoring and visualization of Amber MD simulations
Searching for structural similarities across billions of molecules in milliseconds
Data used for testing overreact. Includes data related to a manuscript in preparation.
Chef Mike's Nanome Plugin Cookbook
Gaussian software job automation. But can be modified for other computational softwares also.
Calculate corrections to thermochemical data from Gaussian output files
A Computational Chemistry News Twitter Bot which runs daily and posts one updated news in Twitter (using tweepy)
A computational chemistry course for pre-college and pre-calculus students, with code.
casscf-tete helps you build your input decks for GAMESS CAS-SCF calculations.
A module, `coordgaus`, to extract the optimized coordinates from a (gaus) .log output file.
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