Pinned Repositories
chai-lab
Chai-1, SOTA model for biomolecular structure prediction
MolecularNodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
mutagenicity-dataset
A curated version of the Mutagenicity dataset, as SMILES instead of graphs.
myerson
A python package to calculate Myerson values from game theory and use them as explanations for graph neural networks.
Protein-Ligand-Interaction-Graphs
SamuelHomberg.github.io
Personal Website and Blog
SPP2363_Tutorial_PyTorch
An introduction to PyTorch and PyTorch Geometric created for the SPP 2363.
virtual_screening_example
A short notebook with a similarity based virtual screening example.
SamuelHomberg's Repositories
SamuelHomberg/SPP2363_Tutorial_PyTorch
An introduction to PyTorch and PyTorch Geometric created for the SPP 2363.
SamuelHomberg/Protein-Ligand-Interaction-Graphs
SamuelHomberg/SamuelHomberg.github.io
Personal Website and Blog
SamuelHomberg/virtual_screening_example
A short notebook with a similarity based virtual screening example.
SamuelHomberg/myerson
A python package to calculate Myerson values from game theory and use them as explanations for graph neural networks.
SamuelHomberg/packaging_tutorial
Trying out PyPI, testing, CI, sphinx, ...
SamuelHomberg/save_snip_win
A small program saving an image in the windows clipboard to a file.