The Molecular Science Software Institute

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

QCFractal

A distributed compute and database platform for quantum chemistry.

QCElemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

QCSchema

A Schema for Quantum Chemistry

QCPortal

A client interface to the QCArchive Project (read-only image of QCFractal)

covid

MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

mmelemental

Python implementation of the MMSchema specification. Provides fundamental models for molecular mechanics.

mmic_docking

Strategy MMIC for molecular docking

molssi-branding-guidelines

General guidelines for using MolSSI logo, colors, and fonts.

QCArchiveWebsite

The QCArchive landing page.

QCEngineRecords

A collection of input and output files for QCEngine parsers.

zenopy

An open-source Python library for Zenodo REST API

dash-coreui-components

CoreUI Components for Dash

mmic_autodock_vina

Tactic MMIC for molecular docking using AutoDock Vina

QCFractalDashboard

Dashboard for the QCFractal Server

ml_models_deploy

Machine Learning model deployment

molssi-hub

MolSSI Container Hub for Computational Molecular Science

QCArchiveDemos

Demo notebooks for QCArchive

QCArchiveWebapps

QCArchive website (production on Azure)

cookiecutter-docker

Cookiecutter template to create a Docker development environment.

QCFractalCompute

QCArchive/QCFractal distributed compute workers

QCManyBody

Intermolecular many-body expansion with QCArchive integration

qikpropservice

reference_handler

mmic_cmd

Generic MMIC for command-line execution

mmic_mda

Tactic MMIC translator for MDAnalysis/MMSchema

mmic_translator

Strategy MMIC translator for MMSchema

molssi-poster-latex

molssi_doc_theme

https://molssi.github.io/molssi_doc_theme/index.html