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qcfractal

A distributed compute and database platform for quantum chemistry.

qmmm-workshop

Workshop teaching QMMM using Amber

rdkit

The official sources for the RDKit library

reeds

This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.

rich

Rich is a Python library for rich text and beautiful formatting in the terminal.

scaffoldgraph

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

schnet

SchNet - a deep learning architecture for quantum chemistry

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

soapgp

Molecular Property Prediction using GP with a SOAP kernel

software-development

A primer on software development best practices for computational chemistry

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

tessellate

Tessellate - Quantifying ring conformation

torchani

Accurate Neural Network Potential on PyTorch

training-material

A collection of Galaxy-related training material

tsenapathi.github.io

ttclust

clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)

tutorials_mdfps

Tutorials for running MD simulations with GROMACS and generating MDFPs

usegalaxy-eu-tools

List of tools included in https://usegalaxy.eu

wepy

Weighted Ensemble simulation framework in Python

workshop