janash

iqb-2024

Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking

acs-2023-notebooks

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

mdi-ani-driver

best-practices-2024

demo-book

ELECTRIC

kraken

A docker application for molecular libraries

kraken-config

mdi-docs

New Sphinx-based docs for MDI

MDI_AIMD_Driver

Example Ab Initio Molecular Dynamics (AIMD) Driver for MDI

MDI_AIMD_user_tutorial

MDI_Driver_Cookiecutter

Cookiecutter for creating MDI Drivers

MDI_lammps

MDI_Library

A library that enables code interoperability via the MolSSI Driver Interface.

MDI_Mechanic

mdtraj

An open library for the analysis of molecular dynamics trajectories

mdtraj-netcdf

molecool

A reference repository for the MolSSI Best Practices Workshop.

molssi-hub

MolSSI Container Hub for Computational Molecular Science

psi4-anaconda-space

python-package-best-practices

https://molssi-education.github.io/python-package-best-practices/

python-scripting-biochemistry

QCFractal

A distributed compute and database platform for quantum chemistry.

seamm_dashboard

sermacs-2023

autodoc_pydantic

Seamlessly integrate pydantic models in your Sphinx documentation.

canvas-lms

The open LMS by Instructure, Inc.

git-lesson-2024

The first lesson for Chem 280.

msf_2024