9 results found Sort:

185
508
bsd-3-clause
25
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
72
200
bsd-3-clause
15
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
51
171
bsd-3-clause
12
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
17
114
apache-2.0
5
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
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