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acs-2023-notebooks

alphafold

Open source code for AlphaFold.

avogadrolibs

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

colossalai

Making large AI models cheaper, faster and more accessible

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

listenbrainz-server

Server for the ListenBrainz project, including the front-end (javascript/react) code that it serves and all of the data processing components that LB uses.

mopac

Molecular Orbital PACkage

musicbrainz-picard

MusicBrainz Picard audio file tagger

musicbrainz-server

Server for the MusicBrainz project (website, API, database tools)

nwchem

NWChem: Open Source High-Performance Computational Chemistry

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

opencollective

We're tracking all our Issues, RFCs and a few other documents in this repository.

prec-workshop

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

pymol-open-source

Open-source foundation of the user-sponsored PyMOL molecular visualization system.

python-data-science-chemistry

python-package-best-practices

http://education.molssi.org/python-package-best-practices/

qcelemental

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

qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

qcfractal

A distributed compute and database platform for quantum chemistry.

qcportal

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

rinrus

Residue Interaction Network ResidUe Selector (RINRUS) public release

rosettafold

This package contains deep learning models and related scripts for RoseTTAFold

zenopy

An open-source Python library for Zenodo REST API