Pinned Repositories
alphafold
Open source code for AlphaFold.
arxiv-latex-cleaner
arXiv LaTeX Cleaner: Easily clean the LaTeX code of your paper to submit to arXiv
DeepDock
Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules
kedro
A Python library that implements software engineering best-practice for data and ML pipelines.
posebusters
Plausibility checks for generated molecule poses.
posebusters_em
Energy minimization post-processing used in PoseBusters
post--gnn-intro
rdkit
The official sources for the RDKit library
torchmd
End-To-End Molecular Dynamics (MD) Engine using PyTorch
maabuu's Repositories
maabuu/posebusters
Plausibility checks for generated molecule poses.
maabuu/posebusters_em
Energy minimization post-processing used in PoseBusters
maabuu/kedro
A Python library that implements software engineering best-practice for data and ML pipelines.
maabuu/arxiv-latex-cleaner
arXiv LaTeX Cleaner: Easily clean the LaTeX code of your paper to submit to arXiv
maabuu/DeepDock
Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules
maabuu/post--gnn-intro
maabuu/alphafold
Open source code for AlphaFold.
maabuu/rdkit
The official sources for the RDKit library
maabuu/torchmd
End-To-End Molecular Dynamics (MD) Engine using PyTorch