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alphafold

Open source code for AlphaFold.

autoccs

Automated Collision Cross Section calculation software for ion mobility spectrometry-mass spectrometry

bash-scripts

Some Useful Bash scripts

cbe20255

Introduction to Chemical Engineering Analysis

cbe40455

Process Operations

cpptraj

Biomolecular simulation trajectory/data analysis.

deepccs

CCS prediction using deep neural network

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

delphipka

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

enhanced_sampling_methods_tutorials

Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..

esf_explorer_templates

The templete for the web interactive ESF maps

github-slideshow

A robot powered training repository :robot:

gmx_tutorials_livecoms

LiveCoMS GROMACS Tutorials Paper

graphgen

GraphGen: A Scalable Approach to Domain-agnostic Labeled Graph Generation

gridmat-md

GridMAT-MD membrane analysis program

isicle

In silico chemical library engine for high-accuracy chemical property prediction

jsms

A modular JavaScript viewer for mass spectrometry data

kinetics-remd

Extracting kinetics from replica exchange molecular dynamics and related methods that produce discontinuous trajectories.

mdnotebooks

Jupyter Notebooks for Molecular Dynamics

nglview

Jupyter widget to interactively view molecular structures and trajectories

ntail-xd

Methods and Supplementary Results from Londergan Lab (2019)

openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.

openmm-tutorial-msbs

OpenMM tutorial for the MSBS course

openms

The codebase of the OpenMS project

origami

Software suite for analysis of activated ion mobility mass spectrometry data

pdbfixer

PDBFixer fixes problems in PDB files

perlscr

perlscripts, unsorted

pocketoptimizer

Binding pocket optimization based on force fields and docking scoring functions

pyautofep

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods