The Molecular Science Software Institute
MolSSI
A nexus for science, education, and cooperation serving the worldwide community of computational molecular scientists. [MolSSI]
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Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Quantum chemistry program executor and IO standardizer (QCSchema).
Periodic table, physical constants, and molecule parsing for quantum chemistry.
A distributed compute and database platform for quantum chemistry.
A Schema for Quantum Chemistry
A client interface to the QCArchive Project (read-only image of QCFractal)
Repositories
57General guidelines for using MolSSI logo, colors, and fonts.
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Quantum chemistry program executor and IO standardizer (QCSchema).
Intermolecular many-body expansion with QCArchive integration
A Schema for Quantum Chemistry
A distributed compute and database platform for quantum chemistry.
MolSSI Integral Reference Project
MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
MolSSI Container Hub for Computational Molecular Science
No description provided.
A collection of input and output files for QCEngine parsers.
QCArchive/QCFractal distributed compute workers
A client interface to the QCArchive Project (read-only image of QCFractal)
An open-source Python library for Zenodo REST API
Examples of MM-based workflows
Demo notebooks for QCArchive
The QCArchive landing page.
Strategy MMIC for molecular docking
Tactic MMIC for molecular docking using AutoDock Vina
Python implementation of the MMSchema specification. Provides fundamental models for molecular mechanics.
No description provided.
Cookiecutter template to create a Docker development environment.
No description provided.
No description provided.
Do not use! Use Cookiecutter-CMS
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https://molssi.github.io/molssi_doc_theme/index.html
QCArchive website (production on Azure)
Getting started docs, examples, tutorials, and use cases.