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OpenChemistry /avogadrolibs

Sponsor

Star515

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

visualization open-source opengl cross-platform chemistry desktop qt5 open-science computational-chemistry compchem scientific-computing hacktoberfest avogadro openchemistry

UpdatedMar 16, 2025
C++

OpenChemistry /avogadroapp

Sponsor

Star203

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

visualization cross-platform chemistry desktop qt5 open-science compchem hacktoberfest avogadro openchemistry

UpdatedMar 16, 2025
C++

chemfiles /chemfiles

Star172

Library for reading and writing chemistry files

files library chemistry cheminformatics computational-chemistry compchem hacktoberfest

UpdatedMar 10, 2025
C++

patonlab /GoodVibes

Star142

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

temperature gaussian compchem dispersion thermochemistry vibrational-entropies quasi-harmonic rrho

UpdatedSep 5, 2024
Python

MolecularAI /QSARtuna

Star115

QSARtuna: QSAR model building with the optuna framework

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

UpdatedOct 25, 2024
Jupyter Notebook

ashvardanian /usearch-molecules

Star73

Searching for structural similarities across billions of molecules in milliseconds

bioinformatics chemistry cheminformatics biology aws-s3 opendata open-data compchem drug-discovery vector-search vector-search-engine

UpdatedMar 25, 2024
Python

QChASM /AaronTools.py

Star46

Python tools for automating routine tasks encountered when running quantum chemistry computations.

python dft density-functional-theory gaussian computational-chemistry compchem quantum-chemistry thermochemistry vibrational-entropies psi4 quasi-harmonic-approximation catalysis orca-quantum-chemistry steric-parameters sterimol-parameters rrho dft-calculations quantum-chemistry-automation ir-spectra

UpdatedMar 12, 2025
Python

DrugBud-Suite /CADD_Vault

Star43

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

UpdatedMar 16, 2025
HTML

DrugBud-Suite /DockM8

Star39

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

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

UpdatedFeb 3, 2025
Jupyter Notebook

maserasgroup-repo /pyssian

Star19

Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.

gaussian compchem