Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
Projects in Awesome Lists tagged with compchem
A curated list of projects in awesome lists tagged with compchem .
https://github.com/openchemistry/avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
avogadro chemistry compchem computational-chemistry cross-platform desktop hacktoberfest open-science open-source openchemistry opengl qt5 scientific-computing visualization
Last synced: 30 Sep 2024
https://github.com/OpenChemistry/avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
avogadro chemistry compchem computational-chemistry cross-platform desktop hacktoberfest open-science open-source openchemistry opengl qt5 scientific-computing visualization
Last synced: 01 Aug 2024
https://github.com/MolecularAI/QSARtuna
QSARtuna: QSAR model building with the optuna framework
chemprop compchem computational-chemistry explainability hyperparameter-optimization optuna peptide-modelling qsar qsar-models uncertainty-estimation
Last synced: 26 Sep 2024
https://github.com/QChASM/AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
catalysis compchem computational-chemistry density-functional-theory dft dft-calculations gaussian ir-spectra orca-quantum-chemistry psi4 python quantum-chemistry quantum-chemistry-automation quasi-harmonic-approximation rrho steric-parameters sterimol-parameters thermochemistry vibrational-entropies
Last synced: 04 Aug 2024
