Martin Vögele's repositories
martini-polyelectrolytes
Generate Martini polyelectrolyte topology files for use with Gromacs
molecule_data_workflow
Methods to prepare small-molecule datasets with 3D conformers for machine learning or virtual screening.
binless-wham
Binless weighted histogram analysis
Insane
INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
lmdb-safe
A safe modern C++ wrapper of lmdb
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.
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