stefdoerr

mutinf

Residue mutual information for MD simulations

ngelectron

Standalone NGL viewer using Electron

TensorMol

Tensorflow + Molecules = TensorMol

utilities

A collection of utiliies I developed to make my life easier

apbs-pdb2pqr

Fork of PDB2PQR including HTMD & py36 fixups (use htmd-fixups branch)

BEGAN-tensorflow

Tensorflow implementation of "BEGAN: Boundary Equilibrium Generative Adversarial Networks"

cv

My YAML cv and resume.

DeeplyTough

DeeplyTough: Learning Structural Comparison of Protein Binding Sites

gpugrid_gui

htmd

High throughput molecular dynamics simulations

ngl

WebGL protein viewer

nglview

IPython widget to interactively view molecular structures and trajectories

opensheetmusicdisplay

OpenSheetMusicDisplay renders sheet music in MusicXML format in your web browser based on VexFlow. OSMD is brought to you by PhonicScore.com.

ParmEd

Parameter/topology editor and molecular simulator

pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.

propka

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

PyEMMA

Python API for Emma's Markov Model Algorithms

stefdoerr.github.io

tensorflow

Computation using data flow graphs for scalable machine learning

torchani

Accurate Neural Network Potential on PyTorch

WebGL-Fluid-Simulation

Colorful Fluid Animation for Wallpaper Engine