martinvoegele Goto Github PK

binless-wham

Binless weighted histogram analysis

hald

Helix and lipid distribution

insane

INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems

lmdb-safe

A safe modern C++ wrapper of lmdb

lmdbxx

C++11 wrapper for the LMDB embedded B+ tree database library.

martini-polyelectrolytes

Generate Martini polyelectrolyte topology files for use with Gromacs

martinvoegele.github.io

Personal Website

mdanalysis.github.io

MDAnalysis home page mdanalysis.org as GitHub pages.

ml_mm_benchmark

3 physical problems + multiple ML architectures benchmarking

moleculargnn_smiles

The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.

molecule_data_workflow

Methods to prepare small-molecule datasets with 3D conformers for machine learning or virtual screening.

n_gram_graph

planets

Test repository for the CECAM Software Carpentry Workshop

prettymaps

A small set of Python functions to draw pretty maps from OpenStreetMap data. Based on osmnx, matplotlib and shapely libraries.

sidechainnet

An all-atom protein structure dataset for machine learning.

simopt

SIMple OPTion parser