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argonsim

Verlet's Argon simulation using numpy

autodock-vina

AutoDock Vina

biopython

Fork of Biopython for CHARMM integration

charmm-script-vscode-extension

VS Code extension for CHARMM script syntax highlighting

chem576_hw

chemical_path_finder

chemutils

Utility function and scripts for chem routines

cphmd-prep

Structure Preparation Routine for Constant Ph MD Simulation using crimm

diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

faerun-python

A python module for generating interactive views of chemical spaces.

fastjtnnpy3

AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs

jtvae

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

pdb2pqr-charmm

PDB2PQR - Fork for a better integration with CHARMM

pdbtbx

A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.

pycharmm-workshop

This repository contains materials for the pyCHARMM Workshop run at the University of Michigan by Charles Brooks' Group, June 20-24

rnaposers

A Set of Machine Learning Classifiers For RNA Containing Complexes

rxnenumeration

Reaction Enumeration Using rdkit

sampledock

Molecular design framework the merges generative AI and molecular docking

tf3p

Three-dimensional force fields fingerprints

toolset

MMTSB Tool Set