thempel
Follow
Stars
Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning
Fish-like autosuggestions for zsh
🙃 A delightful community-driven (with 2,400+ contributors) framework for managing your zsh configuration. Includes 300+ optional plugins (rails, git, macOS, hub, docker, homebrew, node, php, python…
upload big files to Zenodo using cURL, jq and bash
MDAnalysis tool to calculate membrane curvature.
🍺 The missing package manager for macOS (or Linux)
🚂 Python API for Emma's Markov Model Algorithms 🚂
A general framework to couple Markov state models (MSM) of molecular kinetics with particle-based reaction-diffusion (RD) simulations.
pyGPCCA - python GPCCA: Generalized Perron Cluster Cluster Analysis package to coarse-grain reversible and non-reversible Markov state models.
Historical data on COVID-19 vaccination doses administered in Germany, per state.
Blame someone else for your bad code.
mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
Parameter/topology editor and molecular simulator
HungaBunga: Brute-Force all sklearn models with all parameters using .fit .predict!
Tigramite is a python package for causal inference with a focus on time series data. The Tigramite documentation is at
Template for writing a PhD thesis in Markdown
A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
Build a Jekyll blog in minutes, without touching the command line.
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
A tool for modeling different kinase conformations with various ligand binding poses.
An open library for the analysis of molecular dynamics trajectories
🎆 Tools for building core set MSMs in TICA or VAMP space (https://arxiv.org/abs/1811.12551)
Magnificent app which corrects your previous console command.
Clustering by fast search and find of density peaks