Search Results - RepositoryStats

187

516

bsd-3-clause

24

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

6,097 commits to master branch, last one 5 days ago

avogadroapp OpenChemistry

72

205

bsd-3-clause

14

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

1,347 commits to master branch, last one 7 days ago

chemfiles chemfiles

52

173

bsd-3-clause

11

Library for reading and writing chemistry files

files library compchem chemistry hacktoberfest cheminformatics computational-chemistry

Created 2015-02-12

1,896 commits to master branch, last one 11 days ago

GoodVibes patonlab

51

142

mit

15

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

508 commits to master branch, last one 8 months ago

QSARtuna MolecularAI

17

115

apache-2.0

5

QSARtuna: QSAR model building with the optuna framework

qsar optuna chemprop compchem qsar-models explainability peptide-modelling uncertainty-estimation computational-chemistry hyperparameter-optimization

Created 2022-01-21

82 commits to master branch, last one 4 months ago

usearch-molecules ashvardanian

6

73

apache-2.0

3

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 12 months ago

AaronTools.py QChASM

8

46

gpl-3.0

3

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

949 commits to master branch, last one a day ago

CADD_Vault DrugBud-Suite

6

45

cc-by-4.0

3

This repository has no description...

sbvs drugs compchem chemistry drug-design drug-discovery cheminformatics chemoinformatics drug-repurposing virtual-screening molecular-dynamics molecular-modeling molecular-simulation computational-biology computational-physics computational-chemistry protein-ligand-interactions

Created 2024-03-05

185 commits to main branch, last one 6 days ago

DockM8 DrugBud-Suite

5

39

gpl-3.0

2

All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.

sbvs docking compchem drug-design drug-discovery cheminformatics molecular-docking virtual-screening molecular-modeling computational-chemistry protein-ligand-interactions cheminformatics-and-compchem

Created 2024-03-12

2,324 commits to main branch, last one about a month ago