A modular inverse QSAR pipeline
-
Updated
Jun 1, 2024 - Python
A modular inverse QSAR pipeline
Top open source software from the top 50 pharmaceutical companies
Python package to aid materials design and informatics
Top open source software from French pharmaceutical companies
Docker images for the running the HADDOCK system for predicting the structure of biomolecular complexes.
Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
The Open Free Energy toolkit
Top Life Sciences open-source software
A deep learning package for many-body potential energy representation and molecular dynamics
Vibrational analysis on PQ output.
NWChem: Open Source High-Performance Computational Chemistry
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.
Nix expressions for HPC/Quantum chemistry software packages
Density-functional toolkit
Fast and simple way to electronic structure methods.
Donostia Natural Orbital Functional Software
Powerful, efficient particle trajectory analysis in scientific Python.
A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
Add a description, image, and links to the computational-chemistry topic page so that developers can more easily learn about it.
To associate your repository with the computational-chemistry topic, visit your repo's landing page and select "manage topics."