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Simon Duerr's Projects

article_templates icon article_templates

Templates for use in preparing articles for the Living Journal of Computational Molecular Sciences (LiveCoMS)

bioicons icon bioicons

A library of free open source icons for science illustrations in biology and chemistry

biopython icon biopython

Official git repository for Biopython (originally converted from CVS)

blog icon blog

Public repo for HF blog posts

colab-db.github.io icon colab-db.github.io

Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics

diffdock icon diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

dmol-book icon dmol-book

Deep learning for molecules and materials book

funnel_maker icon funnel_maker

Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.

gradio icon gradio

Create UIs for your machine learning model in Python in 3 minutes

hf icon hf

Hartree Fock in Python

jitsi-meet icon jitsi-meet

Jitsi Meet - Secure, Simple and Scalable Video Conferences that you use as a standalone app or embed in your web application.

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