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Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Created
2012-04-28
6,072 commits to master branch, last one 7 days ago
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Created
2012-06-02
1,337 commits to master branch, last one 7 days ago
Library for reading and writing chemistry files
Created
2015-02-12
1,892 commits to master branch, last one 19 days ago
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
Created
2016-03-27
508 commits to master branch, last one 7 months ago
QSARtuna: QSAR model building with the optuna framework
Created
2022-01-21
82 commits to master branch, last one 3 months ago
Searching for structural similarities across billions of molecules in milliseconds
Created
2023-06-10
7 commits to main branch, last one 11 months ago
Python tools for automating routine tasks encountered when running quantum chemistry computations.
dft
psi4
rrho
python
compchem
gaussian
catalysis
ir-spectra
thermochemistry
dft-calculations
quantum-chemistry
steric-parameters
sterimol-parameters
vibrational-entropies
orca-quantum-chemistry
computational-chemistry
density-functional-theory
quantum-chemistry-automation
quasi-harmonic-approximation
Created
2019-06-05
938 commits to master branch, last one 7 days ago
This repository has no description...
Created
2024-03-05
181 commits to main branch, last one 7 days ago
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
Created
2024-03-12
2,324 commits to main branch, last one 17 days ago