6 results found Sort:

OpenChemistry
avogadrolibs OpenChemistry
165
417
bsd-3-clause
27
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
qt5 opengl desktop avogadro compchem chemistry open-source open-science hacktoberfest openchemistry visualization cross-platform scientific-computing computational-chemistry
Created 2012-04-28
4,519 commits to master branch, last one 3 days ago
OpenChemistry
avogadroapp OpenChemistry
69
178
bsd-3-clause
16
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
qt5 desktop avogadro compchem chemistry open-science hacktoberfest openchemistry visualization cross-platform
Created 2012-06-02
1,173 commits to master branch, last one 9 days ago
chemfiles
chemfiles chemfiles
47
159
bsd-3-clause
12
Library for reading and writing chemistry files
files library compchem chemistry hacktoberfest cheminformatics computational-chemistry
Created 2015-02-12
1,888 commits to master branch, last one 3 months ago
patonlab
GoodVibes patonlab
50
126
mit
14
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
rrho compchem gaussian dispersion temperature quasi-harmonic thermochemistry vibrational-entropies
Created 2016-03-27
444 commits to master branch, last one 11 months ago
MolecularAI
QSARtuna MolecularAI
11
51
unknown
3
QSARtuna: QSAR model building with the optuna framework
qsar optuna compchem qsar-models smiles-strings computational-chemistry hyperparameter-optimization
Created 2022-01-21
16 commits to master branch, last one 2 months ago
ashvardanian
usearch-molecules ashvardanian
4
36
apache-2.0
2
Searching for structural similarities across billions of molecules in milliseconds
aws-s3 biology compchem opendata chemistry open-data vector-search bioinformatics drug-discovery cheminformatics vector-search-engine
Created 2023-06-10
7 commits to main branch, last one 3 months ago